3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide

C21H20ClFN4O3 — CID 178098613

IUPAC3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]c(=O)n([C@H]3CCCN(C(=O)Cc4cc(F)cc(Cl)c4)C3)c2c1
InChIInChI=1S/C21H20ClFN4O3/c22-14-6-12(7-15(23)10-14)8-19(28)26-5-1-2-16(11-26)27-18-9-13(20(24)29)3-4-17(18)25-21(27)30/h3-4,6-7,9-10,16H,1-2,5,8,11H2,(H2,24,29)(H,25,30)/t16-/m0/s1
InChIKeyYTCTWKRSJKSTAO-INIZCTEOSA-N
MW430.87 g/mol
LogP2.63
Rot. Bonds4

About 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide

3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide (PubChem CID 178098613) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
PubChem CID178098613
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]c(=O)n([C@H]3CCCN(C(=O)Cc4cc(F)cc(Cl)c4)C3)c2c1
InChIInChI=1S/C21H20ClFN4O3/c22-14-6-12(7-15(23)10-14)8-19(28)26-5-1-2-16(11-26)27-18-9-13(20(24)29)3-4-17(18)25-21(27)30/h3-4,6-7,9-10,16H,1-2,5,8,11H2,(H2,24,29)(H,25,30)/t16-/m0/s1
InChIKeyYTCTWKRSJKSTAO-INIZCTEOSA-N
XLogP2.63
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467
5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
CID 178098569
1-[1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-4H-imidazo[4,5-b]pyridine-2,5-dione
CID 178098680
3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 178098619
5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098716
1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
CID 178098482
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
CID 178098658
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
3-[(3S)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098665
1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 178098504
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 163399290

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide?
The IUPAC name of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide (CID 178098613) is 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide is NC(=O)c1ccc2[nH]c(=O)n([C@H]3CCCN(C(=O)Cc4cc(F)cc(Cl)c4)C3)c2c1.
What is the InChIKey of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide?
The InChIKey is YTCTWKRSJKSTAO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c22-14-6-12(7-15(23)10-14)8-19(28)26-5-1-2-16(11-26)27-18-9-13(20(24)29)3-4-17(18)25-21(27)30/h3-4,6-7,9-10,16H,1-2,5,8,11H2,(H2,24,29)(H,25,30)/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide?
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 178098613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).