(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide

C15H17ClF2N2O3 — CID 129485409

IUPAC(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](O)(C(=O)NCc2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C15H17ClF2N2O3/c1-9(21)20-4-2-3-15(23,8-20)14(22)19-7-10-5-13(18)11(16)6-12(10)17/h5-6,23H,2-4,7-8H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyOSCMRXMBXAVJPB-HNNXBMFYSA-N
MW346.76 g/mol
LogP1.61
Rot. Bonds3

About (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide

(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide (PubChem CID 129485409) has the molecular formula C15H17ClF2N2O3 and a molecular weight of 346.76 g/mol. Its IUPAC name is (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
PubChem CID129485409
Molecular FormulaC15H17ClF2N2O3
Molecular Weight346.76 g/mol
Exact Mass346.09
IUPAC Name(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](O)(C(=O)NCc2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C15H17ClF2N2O3/c1-9(21)20-4-2-3-15(23,8-20)14(22)19-7-10-5-13(18)11(16)6-12(10)17/h5-6,23H,2-4,7-8H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyOSCMRXMBXAVJPB-HNNXBMFYSA-N
XLogP1.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[2-(2,6-dichlorophenyl)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 128987228
1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128988868
(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129345621
(3R)-1-acetyl-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 129345760
1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352
(3S)-1-acetyl-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-hydroxypiperidine-3-carboxamide
CID 129485209
(3R)-1-acetyl-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-hydroxypiperidine-3-carboxamide
CID 129485208
(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129486351
1-acetyl-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 128987481
(3R)-1-acetyl-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-hydroxypiperidine-3-carboxamide
CID 129491669
(3S)-1-acetyl-N-[2-(3-fluorophenoxy)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 129483290
1-acetyl-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methylpiperidine-3-carboxamide
CID 128985956

Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide (CID 129485409) is (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide is CC(=O)N1CCC[C@@](O)(C(=O)NCc2cc(F)c(Cl)cc2F)C1.
What is the InChIKey of (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The InChIKey is OSCMRXMBXAVJPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O3/c1-9(21)20-4-2-3-15(23,8-20)14(22)19-7-10-5-13(18)11(16)6-12(10)17/h5-6,23H,2-4,7-8H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide has a molecular weight of 346.76 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 129485409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).