1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)

C34H28Cl2F6N4O4 — CID 117074874

IUPAC1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(CN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3n2Cc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26Cl2N4.2C2HF3O2/c31-25-8-3-21(4-9-25)19-35-17-1-2-28(35)30-34-27-12-7-24(23-13-15-33-16-14-23)18-29(27)36(30)20-22-5-10-26(32)11-6-22;2*3-2(4,5)1(6)7/h3-16,18,28H,1-2,17,19-20H2;2*(H,6,7)/t28-;;/m0../s1
InChIKeyWTOIXHQOZOLVQR-ZXVJYWQYSA-N
MW741.52 g/mol
LogP9.06
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)

1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074874) has the molecular formula C34H28Cl2F6N4O4 and a molecular weight of 741.52 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074874
Molecular FormulaC34H28Cl2F6N4O4
Molecular Weight741.52 g/mol
Exact Mass740.14
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(CN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3n2Cc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26Cl2N4.2C2HF3O2/c31-25-8-3-21(4-9-25)19-35-17-1-2-28(35)30-34-27-12-7-24(23-13-15-33-16-14-23)18-29(27)36(30)20-22-5-10-26(32)11-6-22;2*3-2(4,5)1(6)7/h3-16,18,28H,1-2,17,19-20H2;2*(H,6,7)/t28-;;/m0../s1
InChIKeyWTOIXHQOZOLVQR-ZXVJYWQYSA-N
XLogP9.06
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.52
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
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CID 86299146
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117074874) is 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid) is Clc1ccc(CN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3n2Cc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WTOIXHQOZOLVQR-ZXVJYWQYSA-N. The full InChI is InChI=1S/C30H26Cl2N4.2C2HF3O2/c31-25-8-3-21(4-9-25)19-35-17-1-2-28(35)30-34-27-12-7-24(23-13-15-33-16-14-23)18-29(27)36(30)20-22-5-10-26(32)11-6-22;2*3-2(4,5)1(6)7/h3-16,18,28H,1-2,17,19-20H2;2*(H,6,7)/t28-;;/m0../s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)?
1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 741.52 g/mol, XLogP of 9.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).