(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide

C35H42FN3O3 — CID 147532780

IUPAC(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOC2C)cc1
InChIInChI=1S/C35H42FN3O3/c1-22-9-6-13-29(36)31(22)34(41)39-19-8-12-28(33(40)38-27-11-7-10-25(21-27)35(3,4)5)32(39)24-14-16-26(17-15-24)37-30-18-20-42-23(30)2/h6-7,9-11,13-17,21,23,28,30,32,37H,8,12,18-20H2,1-5H3,(H,38,40)/t23?,28-,30?,32?/m0/s1
InChIKeyFNJMNBNWIDMMDL-FAXUPCBWSA-N
MW571.74 g/mol
LogP7.25
Rot. Bonds6

About (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide

(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide (PubChem CID 147532780) has the molecular formula C35H42FN3O3 and a molecular weight of 571.74 g/mol. Its IUPAC name is (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
PubChem CID147532780
Molecular FormulaC35H42FN3O3
Molecular Weight571.74 g/mol
Exact Mass571.32
IUPAC Name(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOC2C)cc1
InChIInChI=1S/C35H42FN3O3/c1-22-9-6-13-29(36)31(22)34(41)39-19-8-12-28(33(40)38-27-11-7-10-25(21-27)35(3,4)5)32(39)24-14-16-26(17-15-24)37-30-18-20-42-23(30)2/h6-7,9-11,13-17,21,23,28,30,32,37H,8,12,18-20H2,1-5H3,(H,38,40)/t23?,28-,30?,32?/m0/s1
InChIKeyFNJMNBNWIDMMDL-FAXUPCBWSA-N
XLogP7.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 129074380
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770
(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
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
CID 139317788
(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138526895
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(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
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide
CID 72544287

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide (CID 147532780) is (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOC2C)cc1.
What is the InChIKey of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide?
The InChIKey is FNJMNBNWIDMMDL-FAXUPCBWSA-N. The full InChI is InChI=1S/C35H42FN3O3/c1-22-9-6-13-29(36)31(22)34(41)39-19-8-12-28(33(40)38-27-11-7-10-25(21-27)35(3,4)5)32(39)24-14-16-26(17-15-24)37-30-18-20-42-23(30)2/h6-7,9-11,13-17,21,23,28,30,32,37H,8,12,18-20H2,1-5H3,(H,38,40)/t23?,28-,30?,32?/m0/s1.
What are the key properties of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide?
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 147532780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).