(3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid

C27H33ClFN5O3 — CID 158848198

IUPAC(3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid
SMILESCN1CCCC1CCNC(=O)[C@H]1CCCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)C1.O=CO
InChIInChI=1S/C26H31ClFN5O.CH2O2/c1-32-12-3-5-19(32)10-11-29-26(34)17-4-2-13-33(16-17)20-7-8-22(27)21(15-20)25-30-23-9-6-18(28)14-24(23)31-25;2-1-3/h6-9,14-15,17,19H,2-5,10-13,16H2,1H3,(H,29,34)(H,30,31);1H,(H,2,3)/t17-,19?;/m0./s1
InChIKeyIZCLOPRPDKEKSH-XRZIKPEHSA-N
MW530.04 g/mol
LogP4.54
Rot. Bonds6

About (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid

(3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid (PubChem CID 158848198) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid.

Molecular Properties

Compound Name(3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid
PubChem CID158848198
Molecular FormulaC27H33ClFN5O3
Molecular Weight530.04 g/mol
Exact Mass529.23
IUPAC Name(3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid
SMILESCN1CCCC1CCNC(=O)[C@H]1CCCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)C1.O=CO
InChIInChI=1S/C26H31ClFN5O.CH2O2/c1-32-12-3-5-19(32)10-11-29-26(34)17-4-2-13-33(16-17)20-7-8-22(27)21(15-20)25-30-23-9-6-18(28)14-24(23)31-25;2-1-3/h6-9,14-15,17,19H,2-5,10-13,16H2,1H3,(H,29,34)(H,30,31);1H,(H,2,3)/t17-,19?;/m0./s1
InChIKeyIZCLOPRPDKEKSH-XRZIKPEHSA-N
XLogP4.54
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.04
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
CID 66977468
1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid
CID 158243191
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 67099208
[1-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 66977599
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidine-3-carboxamide
CID 77225710
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92876600
(3S)-3-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 97196027
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-[(2S)-1-methylpiperidin-2-yl]propanamide
CID 95204074

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid?
The IUPAC name of (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid (CID 158848198) is (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid.
What is the SMILES notation for (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid?
The canonical SMILES for (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid is CN1CCCC1CCNC(=O)[C@H]1CCCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)C1.O=CO.
What is the InChIKey of (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid?
The InChIKey is IZCLOPRPDKEKSH-XRZIKPEHSA-N. The full InChI is InChI=1S/C26H31ClFN5O.CH2O2/c1-32-12-3-5-19(32)10-11-29-26(34)17-4-2-13-33(16-17)20-7-8-22(27)21(15-20)25-30-23-9-6-18(28)14-24(23)31-25;2-1-3/h6-9,14-15,17,19H,2-5,10-13,16H2,1H3,(H,29,34)(H,30,31);1H,(H,2,3)/t17-,19?;/m0./s1.
What are the key properties of (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid?
(3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid has a molecular weight of 530.04 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid is sourced from PubChem (CID 158848198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).