(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

C34H40FN3O2 — CID 147838203

IUPAC(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C34H40FN3O2/c1-23-10-7-14-29(35)30(23)33(40)38-21-9-13-28(32(39)36-26-12-8-11-25(22-26)34(2,3)4)31(38)24-15-17-27(18-16-24)37-19-5-6-20-37/h7-8,10-12,14-18,22,28,31H,5-6,9,13,19-21H2,1-4H3,(H,36,39)/t28-,31?/m0/s1
InChIKeyHSLBIKMPNZPTRX-NPHAVVRNSA-N
MW541.71 g/mol
LogP7.26
Rot. Bonds5

About (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (PubChem CID 147838203) has the molecular formula C34H40FN3O2 and a molecular weight of 541.71 g/mol. Its IUPAC name is (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
PubChem CID147838203
Molecular FormulaC34H40FN3O2
Molecular Weight541.71 g/mol
Exact Mass541.31
IUPAC Name(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C34H40FN3O2/c1-23-10-7-14-29(35)30(23)33(40)38-21-9-13-28(32(39)36-26-12-8-11-25(22-26)34(2,3)4)31(38)24-15-17-27(18-16-24)37-19-5-6-20-37/h7-8,10-12,14-18,22,28,31H,5-6,9,13,19-21H2,1-4H3,(H,36,39)/t28-,31?/m0/s1
InChIKeyHSLBIKMPNZPTRX-NPHAVVRNSA-N
XLogP7.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 121382004
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)-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
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
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
(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
1-(2,6-dimethylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 75215965
(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 139318020
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (CID 147838203) is (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(N2CCCC2)cc1.
What is the InChIKey of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The InChIKey is HSLBIKMPNZPTRX-NPHAVVRNSA-N. The full InChI is InChI=1S/C34H40FN3O2/c1-23-10-7-14-29(35)30(23)33(40)38-21-9-13-28(32(39)36-26-12-8-11-25(22-26)34(2,3)4)31(38)24-15-17-27(18-16-24)37-19-5-6-20-37/h7-8,10-12,14-18,22,28,31H,5-6,9,13,19-21H2,1-4H3,(H,36,39)/t28-,31?/m0/s1.
What are the key properties of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide has a molecular weight of 541.71 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 147838203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).