(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide

C26H23ClF2N4O — CID 124781342

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H23ClF2N4O/c27-21-14-19(9-12-22(21)29)30-26(34)17-4-3-13-32(15-17)16-25-31-23-5-1-2-6-24(23)33(25)20-10-7-18(28)8-11-20/h1-2,5-12,14,17H,3-4,13,15-16H2,(H,30,34)/t17-/m0/s1
InChIKeyFMHMYFAFRFKVJC-KRWDZBQOSA-N
MW480.95 g/mol
LogP5.81
Rot. Bonds5

About (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide

(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 124781342) has the molecular formula C26H23ClF2N4O and a molecular weight of 480.95 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID124781342
Molecular FormulaC26H23ClF2N4O
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H23ClF2N4O/c27-21-14-19(9-12-22(21)29)30-26(34)17-4-3-13-32(15-17)16-25-31-23-5-1-2-6-24(23)33(25)20-10-7-18(28)8-11-20/h1-2,5-12,14,17H,3-4,13,15-16H2,(H,30,34)/t17-/m0/s1
InChIKeyFMHMYFAFRFKVJC-KRWDZBQOSA-N
XLogP5.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781343
(3S)-N-(4-chlorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124785999
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124783119
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124799324
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 124824680
1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 124781245
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 124805511
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 124831327
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide (CID 124781342) is (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is FMHMYFAFRFKVJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23ClF2N4O/c27-21-14-19(9-12-22(21)29)30-26(34)17-4-3-13-32(15-17)16-25-31-23-5-1-2-6-24(23)33(25)20-10-7-18(28)8-11-20/h1-2,5-12,14,17H,3-4,13,15-16H2,(H,30,34)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124781342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).