3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one

C25H31ClFN5O2 — CID 178098658

IUPAC3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
SMILESCN(C)CCNc1ccc2c(c1)n([C@H]1CCCN(C(=O)Cc3cc(F)cc(Cl)c3)C1)c(=O)n2C
InChIInChI=1S/C25H31ClFN5O2/c1-29(2)10-8-28-20-6-7-22-23(15-20)32(25(34)30(22)3)21-5-4-9-31(16-21)24(33)13-17-11-18(26)14-19(27)12-17/h6-7,11-12,14-15,21,28H,4-5,8-10,13,16H2,1-3H3/t21-/m0/s1
InChIKeyBYZUOQIEHTYHQB-NRFANRHFSA-N
MW488.01 g/mol
LogP3.51
Rot. Bonds7

About 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one

3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one (PubChem CID 178098658) has the molecular formula C25H31ClFN5O2 and a molecular weight of 488.01 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
PubChem CID178098658
Molecular FormulaC25H31ClFN5O2
Molecular Weight488.01 g/mol
Exact Mass487.22
IUPAC Name3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
SMILESCN(C)CCNc1ccc2c(c1)n([C@H]1CCCN(C(=O)Cc3cc(F)cc(Cl)c3)C1)c(=O)n2C
InChIInChI=1S/C25H31ClFN5O2/c1-29(2)10-8-28-20-6-7-22-23(15-20)32(25(34)30(22)3)21-5-4-9-31(16-21)24(33)13-17-11-18(26)14-19(27)12-17/h6-7,11-12,14-15,21,28H,4-5,8-10,13,16H2,1-3H3/t21-/m0/s1
InChIKeyBYZUOQIEHTYHQB-NRFANRHFSA-N
XLogP3.51
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-4H-imidazo[4,5-b]pyridine-2,5-dione
CID 178098680
6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467
1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
CID 178098526
1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
CID 178098553
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
1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
CID 178098482
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 178098504
2-(3,5-dichlorophenyl)-1-[(3S)-3-[2-(2-methoxyethoxy)imidazo[4,5-b]pyridin-1-yl]piperidin-1-yl]ethanone
CID 178098494
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one (CID 178098658) is 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one is CN(C)CCNc1ccc2c(c1)n([C@H]1CCCN(C(=O)Cc3cc(F)cc(Cl)c3)C1)c(=O)n2C.
What is the InChIKey of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one?
The InChIKey is BYZUOQIEHTYHQB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31ClFN5O2/c1-29(2)10-8-28-20-6-7-22-23(15-20)32(25(34)30(22)3)21-5-4-9-31(16-21)24(33)13-17-11-18(26)14-19(27)12-17/h6-7,11-12,14-15,21,28H,4-5,8-10,13,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one?
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one has a molecular weight of 488.01 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 178098658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).