2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine

C114H80Cl4F16N18O6 — CID 158346920

About 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine

2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine (PubChem CID 158346920) has the molecular formula C114H80Cl4F16N18O6 and a molecular weight of 2243.79 g/mol. Its IUPAC name is 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine
• PubChem CID: 158346920
• Molecular Formula: C114H80Cl4F16N18O6
• Molecular Weight: 2243.79 g/mol
• Exact Mass: 2240.50
• IUPAC Name: 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine
• SMILES: Cc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1[N+](=O)[O-].Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c4c(ccc3[nH]2)OCCO4)c2ccc(Cl)cn2)c1.Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc4c(cc3[nH]2)OCCO4)c2ccc(Cl)cn2)c1.N#Cc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
• InChI: InChI=1S/2C29H21ClF4N4O2.C28H20ClF4N5O2.C28H18ClF4N5/c30-20-6-9-24(35-16-20)28(15-17-4-2-1-3-5-17,18-12-19(29(32,33)34)14-21(31)13-18)38-27-36-22-7-8-23-26(25(22)37-27)40-11-10-39-23;30-20-6-7-26(35-16-20)28(15-17-4-2-1-3-5-17,18-10-19(29(32,33)34)12-21(31)11-18)38-27-36-22-13-24-25(14-23(22)37-27)40-9-8-39-24;1-16-7-9-22-24(25(16)38(39)40)36-26(35-22)37-27(14-17-5-3-2-4-6-17,23-10-8-20(29)15-34-23)18-11-19(28(31,32)33)13-21(30)12-18;29-21-7-9-25(35-16-21)27(14-17-4-2-1-3-5-17,19-11-20(28(31,32)33)13-22(30)12-19)38-26-36-23-8-6-18(15-34)10-24(23)37-26/h1-9,12-14,16H,10-11,15H2,(H2,36,37,38);1-7,10-14,16H,8-9,15H2,(H2,36,37,38);2-13,15H,14H2,1H3,(H2,35,36,37);1-13,16H,14H2,(H2,36,37,38)/t2*28-;2*27-/m1111/s1
• InChIKey: GRVOGRWKHCJMQE-MJIBRAGCSA-N
• XLogP: 29.10
• TPSA: 318.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.79
LogP ≤ 5	29.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?

The IUPAC name of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine (CID 158346920) is 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine.

What is the SMILES notation for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?

The canonical SMILES for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine is Cc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1[N+](=O)[O-].Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c4c(ccc3[nH]2)OCCO4)c2ccc(Cl)cn2)c1.Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc4c(cc3[nH]2)OCCO4)c2ccc(Cl)cn2)c1.N#Cc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.

What is the InChIKey of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?

The InChIKey is GRVOGRWKHCJMQE-MJIBRAGCSA-N. The full InChI is InChI=1S/2C29H21ClF4N4O2.C28H20ClF4N5O2.C28H18ClF4N5/c30-20-6-9-24(35-16-20)28(15-17-4-2-1-3-5-17,18-12-19(29(32,33)34)14-21(31)13-18)38-27-36-22-7-8-23-26(25(22)37-27)40-11-10-39-23;30-20-6-7-26(35-16-20)28(15-17-4-2-1-3-5-17,18-10-19(29(32,33)34)12-21(31)11-18)38-27-36-22-13-24-25(14-23(22)37-27)40-9-8-39-24;1-16-7-9-22-24(25(16)38(39)40)36-26(35-22)37-27(14-17-5-3-2-4-6-17,23-10-8-20(29)15-34-23)18-11-19(28(31,32)33)13-21(30)12-18;29-21-7-9-25(35-16-21)27(14-17-4-2-1-3-5-17,19-11-20(28(31,32)33)13-22(30)12-19)38-26-36-23-8-6-18(15-34)10-24(23)37-26/h1-9,12-14,16H,10-11,15H2,(H2,36,37,38);1-7,10-14,16H,8-9,15H2,(H2,36,37,38);2-13,15H,14H2,1H3,(H2,35,36,37);1-13,16H,14H2,(H2,36,37,38)/t2*28-;2*27-/m1111/s1.

What are the key properties of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?

2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine has a molecular weight of 2243.79 g/mol, XLogP of 29.10, 25 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 158346920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).