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

C28H29FN4O — CID 124824680

IUPAC(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C28H29FN4O/c1-20(21-8-3-2-4-9-21)30-28(34)22-10-7-17-32(18-22)19-27-31-25-11-5-6-12-26(25)33(27)24-15-13-23(29)14-16-24/h2-6,8-9,11-16,20,22H,7,10,17-19H2,1H3,(H,30,34)/t20-,22+/m1/s1
InChIKeyKVMFNBUGTYQBBF-IRLDBZIGSA-N
MW456.57 g/mol
LogP5.25
Rot. Bonds6

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

(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide (PubChem CID 124824680) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
PubChem CID124824680
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C28H29FN4O/c1-20(21-8-3-2-4-9-21)30-28(34)22-10-7-17-32(18-22)19-27-31-25-11-5-6-12-26(25)33(27)24-15-13-23(29)14-16-24/h2-6,8-9,11-16,20,22H,7,10,17-19H2,1H3,(H,30,34)/t20-,22+/m1/s1
InChIKeyKVMFNBUGTYQBBF-IRLDBZIGSA-N
XLogP5.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
(3S)-N-(4-chlorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124785999
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781343
(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781342
(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124808449
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124783119
(3S)-N,N-dicyclohexyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124916392
(3R)-N-ethyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
CID 124824164
(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
CID 124810168
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94024257
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylethyl)piperidine-3-carboxamide
CID 43931523
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide (CID 124824680) is (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide is C[C@@H](NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide?
The InChIKey is KVMFNBUGTYQBBF-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-20(21-8-3-2-4-9-21)30-28(34)22-10-7-17-32(18-22)19-27-31-25-11-5-6-12-26(25)33(27)24-15-13-23(29)14-16-24/h2-6,8-9,11-16,20,22H,7,10,17-19H2,1H3,(H,30,34)/t20-,22+/m1/s1.
What are the key properties of (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide?
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 124824680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).