(2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C27H33FN2O3 — CID 98460106

IUPAC(2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(N2C(=O)CC[C@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O3/c1-17-5-4-6-24(18(17)2)29-27(32)23-15-16-25(31)30(21-11-13-22(33-3)14-12-21)26(23)19-7-9-20(28)10-8-19/h7-14,17-18,23-24,26H,4-6,15-16H2,1-3H3,(H,29,32)/t17-,18-,23-,24+,26-/m0/s1
InChIKeySLTJKXSRYZXGAJ-RJMZVBKJSA-N
MW452.57 g/mol
LogP5.26
Rot. Bonds5

About (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

(2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 98460106) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID98460106
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name(2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(N2C(=O)CC[C@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O3/c1-17-5-4-6-24(18(17)2)29-27(32)23-15-16-25(31)30(21-11-13-22(33-3)14-12-21)26(23)19-7-9-20(28)10-8-19/h7-14,17-18,23-24,26H,4-6,15-16H2,1-3H3,(H,29,32)/t17-,18-,23-,24+,26-/m0/s1
InChIKeySLTJKXSRYZXGAJ-RJMZVBKJSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320532
N-cyclopentyl-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 43007439
N-cyclohexyl-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 15993815
6-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 53298050
N-[2-(4-fluorophenyl)ethyl]-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42989394
(2S,3S)-N-(2,5-difluorophenyl)-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 26360728
(2S,3S)-N-cyclohexyl-1-(4-methoxyphenyl)-6-oxo-2-phenylpiperidine-3-carboxamide
CID 9398550
2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 15994143
1,2-bis(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 55345936
6-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)piperidin-2-one
CID 22422028
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320483
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-6-oxopiperidine-3-carboxamide
CID 42917796

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 98460106) is (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is COc1ccc(N2C(=O)CC[C@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is SLTJKXSRYZXGAJ-RJMZVBKJSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-17-5-4-6-24(18(17)2)29-27(32)23-15-16-25(31)30(21-11-13-22(33-3)14-12-21)26(23)19-7-9-20(28)10-8-19/h7-14,17-18,23-24,26H,4-6,15-16H2,1-3H3,(H,29,32)/t17-,18-,23-,24+,26-/m0/s1.
What are the key properties of (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
(2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 98460106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).