(2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide

C30H34F2N2O2 — CID 139317910

IUPAC(2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(F)cc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1=CC=CCC1
InChIInChI=1S/C30H34F2N2O2/c1-19-16-22(31)18-25(32)26(19)29(36)34-15-9-14-24(27(34)20-10-6-5-7-11-20)28(35)33-23-13-8-12-21(17-23)30(2,3)4/h5-6,8,10,12-13,16-18,24,27H,7,9,11,14-15H2,1-4H3,(H,33,35)/t24?,27-/m0/s1
InChIKeySWCCJCUYUYCMCY-WKDCXCOVSA-N
MW492.61 g/mol
LogP6.71
Rot. Bonds4

About (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide

(2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 139317910) has the molecular formula C30H34F2N2O2 and a molecular weight of 492.61 g/mol. Its IUPAC name is (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide
PubChem CID139317910
Molecular FormulaC30H34F2N2O2
Molecular Weight492.61 g/mol
Exact Mass492.26
IUPAC Name(2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(F)cc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1=CC=CCC1
InChIInChI=1S/C30H34F2N2O2/c1-19-16-22(31)18-25(32)26(19)29(36)34-15-9-14-24(27(34)20-10-6-5-7-11-20)28(35)33-23-13-8-12-21(17-23)30(2,3)4/h5-6,8,10,12-13,16-18,24,27H,7,9,11,14-15H2,1-4H3,(H,33,35)/t24?,27-/m0/s1
InChIKeySWCCJCUYUYCMCY-WKDCXCOVSA-N
XLogP6.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 147838203
(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 121382004
(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138526895
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
CID 139317788
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 129074380
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 147532780
1-(2,6-dimethylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 75215965
(2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 70826890
(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide
CID 72547393

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 139317910) is (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide is Cc1cc(F)cc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1=CC=CCC1.
What is the InChIKey of (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is SWCCJCUYUYCMCY-WKDCXCOVSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-19-16-22(31)18-25(32)26(19)29(36)34-15-9-14-24(27(34)20-10-6-5-7-11-20)28(35)33-23-13-8-12-21(17-23)30(2,3)4/h5-6,8,10,12-13,16-18,24,27H,7,9,11,14-15H2,1-4H3,(H,33,35)/t24?,27-/m0/s1.
What are the key properties of (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide?
(2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 139317910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).