1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one

C21H18ClF3N2O2 — CID 178098482

IUPAC1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CCC[C@H](N2C(=O)C(F)(F)c3ccccc32)C1
InChIInChI=1S/C21H18ClF3N2O2/c22-14-8-13(9-15(23)11-14)10-19(28)26-7-3-4-16(12-26)27-18-6-2-1-5-17(18)21(24,25)20(27)29/h1-2,5-6,8-9,11,16H,3-4,7,10,12H2/t16-/m0/s1
InChIKeySZWDXQXPSHQGHB-INIZCTEOSA-N
MW422.83 g/mol
LogP4.15
Rot. Bonds3

About 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one

1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one (PubChem CID 178098482) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
PubChem CID178098482
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CCC[C@H](N2C(=O)C(F)(F)c3ccccc32)C1
InChIInChI=1S/C21H18ClF3N2O2/c22-14-8-13(9-15(23)11-14)10-19(28)26-7-3-4-16(12-26)27-18-6-2-1-5-17(18)21(24,25)20(27)29/h1-2,5-6,8-9,11,16H,3-4,7,10,12H2/t16-/m0/s1
InChIKeySZWDXQXPSHQGHB-INIZCTEOSA-N
XLogP4.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 178098613
8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084338
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
CID 178098658
3-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084372
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
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
2-(3,5-dichlorophenyl)-1-[(3S)-3-[2-(2-methoxyethoxy)imidazo[4,5-b]pyridin-1-yl]piperidin-1-yl]ethanone
CID 178098494
1-[3-(4-chlorobenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110289396

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one?
The IUPAC name of 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one (CID 178098482) is 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one.
What is the SMILES notation for 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one?
The canonical SMILES for 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one is O=C(Cc1cc(F)cc(Cl)c1)N1CCC[C@H](N2C(=O)C(F)(F)c3ccccc32)C1.
What is the InChIKey of 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one?
The InChIKey is SZWDXQXPSHQGHB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c22-14-8-13(9-15(23)11-14)10-19(28)26-7-3-4-16(12-26)27-18-6-2-1-5-17(18)21(24,25)20(27)29/h1-2,5-6,8-9,11,16H,3-4,7,10,12H2/t16-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one?
1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one has a molecular weight of 422.83 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one is sourced from PubChem (CID 178098482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).