N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)

C140H102Cl5F23N20 — CID 158583131

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)
SMILESCC(F)(F)c1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1c(F)ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12.Cc1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H21ClF6N4.C28H20ClF5N4.2C28H21ClF4N4.C27H19ClF4N4/c1-27(32,33)18-7-9-23-24(14-18)39-26(38-23)40-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-37-25)19-11-20(29(34,35)36)13-22(31)12-19;1-16-22(31)8-9-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-10-7-20(29)15-35-24)18-11-19(28(32,33)34)13-21(30)12-18;2*1-17-7-9-23-24(11-17)36-26(35-23)37-27(15-18-5-3-2-4-6-18,25-10-8-21(29)16-34-25)19-12-20(28(31,32)33)14-22(30)13-19;28-20-10-11-24(33-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)36-25-34-22-8-4-5-9-23(22)35-25/h2-14,16H,15H2,1H3,(H2,38,39,40);2-13,15H,14H2,1H3,(H2,36,37,38);2*2-14,16H,15H2,1H3,(H2,35,36,37);1-14,16H,15H2,(H2,34,35,36)/t;;;;26-/m....0/s1
InChIKeyHTMMVPFABDLEOO-IVTXJESPSA-N
MW2678.71 g/mol
LogP39.01
Rot. Bonds31

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine) (PubChem CID 158583131) has the molecular formula C140H102Cl5F23N20 and a molecular weight of 2678.71 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine).

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)
PubChem CID158583131
Molecular FormulaC140H102Cl5F23N20
Molecular Weight2678.71 g/mol
Exact Mass2674.67
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)
SMILESCC(F)(F)c1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1c(F)ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12.Cc1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H21ClF6N4.C28H20ClF5N4.2C28H21ClF4N4.C27H19ClF4N4/c1-27(32,33)18-7-9-23-24(14-18)39-26(38-23)40-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-37-25)19-11-20(29(34,35)36)13-22(31)12-19;1-16-22(31)8-9-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-10-7-20(29)15-35-24)18-11-19(28(32,33)34)13-21(30)12-18;2*1-17-7-9-23-24(11-17)36-26(35-23)37-27(15-18-5-3-2-4-6-18,25-10-8-21(29)16-34-25)19-12-20(28(31,32)33)14-22(30)13-19;28-20-10-11-24(33-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)36-25-34-22-8-4-5-9-23(22)35-25/h2-14,16H,15H2,1H3,(H2,38,39,40);2-13,15H,14H2,1H3,(H2,36,37,38);2*2-14,16H,15H2,1H3,(H2,35,36,37);1-14,16H,15H2,(H2,34,35,36)/t;;;;26-/m....0/s1
InChIKeyHTMMVPFABDLEOO-IVTXJESPSA-N
XLogP39.01
TPSA268.00 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002678.71
LogP ≤ 539.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine) (CID 158583131) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine).
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine) is CC(F)(F)c1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1c(F)ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12.Cc1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1ccc2nc(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)?
The InChIKey is HTMMVPFABDLEOO-IVTXJESPSA-N. The full InChI is InChI=1S/C29H21ClF6N4.C28H20ClF5N4.2C28H21ClF4N4.C27H19ClF4N4/c1-27(32,33)18-7-9-23-24(14-18)39-26(38-23)40-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-37-25)19-11-20(29(34,35)36)13-22(31)12-19;1-16-22(31)8-9-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-10-7-20(29)15-35-24)18-11-19(28(32,33)34)13-21(30)12-18;2*1-17-7-9-23-24(11-17)36-26(35-23)37-27(15-18-5-3-2-4-6-18,25-10-8-21(29)16-34-25)19-12-20(28(31,32)33)14-22(30)13-19;28-20-10-11-24(33-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)36-25-34-22-8-4-5-9-23(22)35-25/h2-14,16H,15H2,1H3,(H2,38,39,40);2-13,15H,14H2,1H3,(H2,36,37,38);2*2-14,16H,15H2,1H3,(H2,35,36,37);1-14,16H,15H2,(H2,34,35,36)/t;;;;26-/m....0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine) has a molecular weight of 2678.71 g/mol, XLogP of 39.01, 31 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine) is sourced from PubChem (CID 158583131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).