1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide

C26H31ClFN3O3 — CID 137455224

IUPAC1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCCC1C(=O)Nc1ccc(OC2CCN(c3ccc(C)cc3F)CC2)c(Cl)c1
InChIInChI=1S/C26H31ClFN3O3/c1-17-6-8-23(22(28)15-17)30-13-10-20(11-14-30)34-25-9-7-19(16-21(25)27)29-26(33)24-5-3-4-12-31(24)18(2)32/h6-9,15-16,20,24H,3-5,10-14H2,1-2H3,(H,29,33)
InChIKeyKFVROYQHPCECEH-UHFFFAOYSA-N
MW488.00 g/mol
LogP5.17
Rot. Bonds5

About 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide

1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide (PubChem CID 137455224) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
PubChem CID137455224
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCCC1C(=O)Nc1ccc(OC2CCN(c3ccc(C)cc3F)CC2)c(Cl)c1
InChIInChI=1S/C26H31ClFN3O3/c1-17-6-8-23(22(28)15-17)30-13-10-20(11-14-30)34-25-9-7-19(16-21(25)27)29-26(33)24-5-3-4-12-31(24)18(2)32/h6-9,15-16,20,24H,3-5,10-14H2,1-2H3,(H,29,33)
InChIKeyKFVROYQHPCECEH-UHFFFAOYSA-N
XLogP5.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455285
1-acetyl-N-[3-fluoro-4-(1-phenylpiperidin-4-yl)oxyphenyl]piperidine-2-carboxamide
CID 137455203
tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 142522190
(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
CID 142522134
(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide
CID 137455183
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
CID 137455060
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide (CID 137455224) is 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide is CC(=O)N1CCCCC1C(=O)Nc1ccc(OC2CCN(c3ccc(C)cc3F)CC2)c(Cl)c1.
What is the InChIKey of 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide?
The InChIKey is KFVROYQHPCECEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-17-6-8-23(22(28)15-17)30-13-10-20(11-14-30)34-25-9-7-19(16-21(25)27)29-26(33)24-5-3-4-12-31(24)18(2)32/h6-9,15-16,20,24H,3-5,10-14H2,1-2H3,(H,29,33).
What are the key properties of 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide?
1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide has a molecular weight of 488.00 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide is sourced from PubChem (CID 137455224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).