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

C35H42FN3O3 — CID 70880770

IUPACN-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCC(O)C2)cc1
InChIInChI=1S/C35H42FN3O3/c1-22-8-5-12-30(36)31(22)34(42)39-19-7-11-29(33(41)38-26-10-6-9-24(20-26)35(2,3)4)32(39)23-13-15-25(16-14-23)37-27-17-18-28(40)21-27/h5-6,8-10,12-16,20,27-29,32,37,40H,7,11,17-19,21H2,1-4H3,(H,38,41)
InChIKeyJNJOJGJOKJBUJQ-UHFFFAOYSA-N
MW571.74 g/mol
LogP6.99
Rot. Bonds6

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

N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide (PubChem CID 70880770) has the molecular formula C35H42FN3O3 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
PubChem CID70880770
Molecular FormulaC35H42FN3O3
Molecular Weight571.74 g/mol
Exact Mass571.32
IUPAC NameN-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCC(O)C2)cc1
InChIInChI=1S/C35H42FN3O3/c1-22-8-5-12-30(36)31(22)34(42)39-19-7-11-29(33(41)38-26-10-6-9-24(20-26)35(2,3)4)32(39)23-13-15-25(16-14-23)37-27-17-18-28(40)21-27/h5-6,8-10,12-16,20,27-29,32,37,40H,7,11,17-19,21H2,1-4H3,(H,38,41)
InChIKeyJNJOJGJOKJBUJQ-UHFFFAOYSA-N
XLogP6.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 56.99
H-Bond Donors ≤ 53
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
(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
(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138526895
(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 121382004
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(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-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 70826850
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(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]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide (CID 70880770) is N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCC(O)C2)cc1.
What is the InChIKey of N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide?
The InChIKey is JNJOJGJOKJBUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN3O3/c1-22-8-5-12-30(36)31(22)34(42)39-19-7-11-29(33(41)38-26-10-6-9-24(20-26)35(2,3)4)32(39)23-13-15-25(16-14-23)37-27-17-18-28(40)21-27/h5-6,8-10,12-16,20,27-29,32,37,40H,7,11,17-19,21H2,1-4H3,(H,38,41).
What are the key properties of N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide?
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 70880770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).