(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide

C36H44FN3O3 — CID 121381984

IUPAC(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)N(C)c2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C36H44FN3O3/c1-24-9-6-13-31(37)32(24)35(42)40-20-8-12-30(34(41)39(5)29-11-7-10-26(23-29)36(2,3)4)33(40)25-14-16-27(17-15-25)38-28-18-21-43-22-19-28/h6-7,9-11,13-17,23,28,30,33,38H,8,12,18-22H2,1-5H3
InChIKeyUYIBKAVDIFNOLP-UHFFFAOYSA-N
MW585.76 g/mol
LogP7.28
Rot. Bonds6

About (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide

(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide (PubChem CID 121381984) has the molecular formula C36H44FN3O3 and a molecular weight of 585.76 g/mol. Its IUPAC name is (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
PubChem CID121381984
Molecular FormulaC36H44FN3O3
Molecular Weight585.76 g/mol
Exact Mass585.34
IUPAC Name(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)N(C)c2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C36H44FN3O3/c1-24-9-6-13-31(37)32(24)35(42)40-20-8-12-30(34(41)39(5)29-11-7-10-26(23-29)36(2,3)4)33(40)25-14-16-27(17-15-25)38-28-18-21-43-22-19-28/h6-7,9-11,13-17,23,28,30,33,38H,8,12,18-22H2,1-5H3
InChIKeyUYIBKAVDIFNOLP-UHFFFAOYSA-N
XLogP7.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
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
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 147838203
[2-[4-(cyclopentylamino)phenyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-methylphenyl)methanone
CID 177369510
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide
CID 138526912
(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[(3,3,4,4-tetradeuteriocyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 159211116
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138609002

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?
The IUPAC name of (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide (CID 121381984) is (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)N(C)c2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?
The InChIKey is UYIBKAVDIFNOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O3/c1-24-9-6-13-31(37)32(24)35(42)40-20-8-12-30(34(41)39(5)29-11-7-10-26(23-29)36(2,3)4)33(40)25-14-16-27(17-15-25)38-28-18-21-43-22-19-28/h6-7,9-11,13-17,23,28,30,33,38H,8,12,18-22H2,1-5H3.
What are the key properties of (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?
(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide has a molecular weight of 585.76 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-methyl-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 121381984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).