N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine

C29H23ClF4N4 — CID 16742913

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine
SMILESCc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1C
InChIInChI=1S/C29H23ClF4N4/c1-17-8-10-24-26(18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,25-11-9-22(30)16-35-25)20-12-21(29(32,33)34)14-23(31)13-20/h3-14,16H,15H2,1-2H3,(H2,36,37,38)/t28-/m1/s1
InChIKeyFXZQZQOWLSOPEA-MUUNZHRXSA-N
MW538.98 g/mol
LogP7.98
Rot. Bonds6

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine (PubChem CID 16742913) has the molecular formula C29H23ClF4N4 and a molecular weight of 538.98 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine
PubChem CID16742913
Molecular FormulaC29H23ClF4N4
Molecular Weight538.98 g/mol
Exact Mass538.15
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine
SMILESCc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1C
InChIInChI=1S/C29H23ClF4N4/c1-17-8-10-24-26(18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,25-11-9-22(30)16-35-25)20-12-21(29(32,33)34)14-23(31)13-20/h3-14,16H,15H2,1-2H3,(H2,36,37,38)/t28-/m1/s1
InChIKeyFXZQZQOWLSOPEA-MUUNZHRXSA-N
XLogP7.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.98
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine (CID 16742913) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine is Cc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1C.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
The InChIKey is FXZQZQOWLSOPEA-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H23ClF4N4/c1-17-8-10-24-26(18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,25-11-9-22(30)16-35-25)20-12-21(29(32,33)34)14-23(31)13-20/h3-14,16H,15H2,1-2H3,(H2,36,37,38)/t28-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine has a molecular weight of 538.98 g/mol, XLogP of 7.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 16742913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).