1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone

C21H20ClF3N4O — CID 178098504

IUPAC1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
SMILESNc1nc2ccccc2n1[C@H]1CCCN(C(=O)Cc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3N4O/c22-15-9-13(8-14(11-15)21(23,24)25)10-19(30)28-7-3-4-16(12-28)29-18-6-2-1-5-17(18)27-20(29)26/h1-2,5-6,8-9,11,16H,3-4,7,10,12H2,(H2,26,27)/t16-/m0/s1
InChIKeyKNDCVYBCBKQVMM-INIZCTEOSA-N
MW436.87 g/mol
LogP4.70
Rot. Bonds3

About 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone

1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 178098504) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID178098504
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
SMILESNc1nc2ccccc2n1[C@H]1CCCN(C(=O)Cc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3N4O/c22-15-9-13(8-14(11-15)21(23,24)25)10-19(30)28-7-3-4-16(12-28)29-18-6-2-1-5-17(18)27-20(29)26/h1-2,5-6,8-9,11,16H,3-4,7,10,12H2,(H2,26,27)/t16-/m0/s1
InChIKeyKNDCVYBCBKQVMM-INIZCTEOSA-N
XLogP4.70
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichlorophenyl)-1-[(3S)-3-[2-(2-methoxyethoxy)imidazo[4,5-b]pyridin-1-yl]piperidin-1-yl]ethanone
CID 178098494
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 178098613
5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
CID 178098569
6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467
(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid
CID 87837424
1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
CID 178098482
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
1-[1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-4H-imidazo[4,5-b]pyridine-2,5-dione
CID 178098680
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
2-indazol-1-yl-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166207781
benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 97170796

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone (CID 178098504) is 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone is Nc1nc2ccccc2n1[C@H]1CCCN(C(=O)Cc2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KNDCVYBCBKQVMM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClF3N4O/c22-15-9-13(8-14(11-15)21(23,24)25)10-19(30)28-7-3-4-16(12-28)29-18-6-2-1-5-17(18)27-20(29)26/h1-2,5-6,8-9,11,16H,3-4,7,10,12H2,(H2,26,27)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone?
1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 436.87 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 178098504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).