N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C31H30F3N3OS — CID 155547042

IUPACN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H30F3N3OS/c1-20-7-11-22(12-8-20)27-28(23-13-9-21(2)10-14-23)39-30(35-27)36-29(38)24-15-17-37(18-16-24)19-25-5-3-4-6-26(25)31(32,33)34/h3-14,24H,15-19H2,1-2H3,(H,35,36,38)
InChIKeyWUTPTCKMWDKNCG-UHFFFAOYSA-N
MW549.66 g/mol
LogP7.96
Rot. Bonds6

About N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 155547042) has the molecular formula C31H30F3N3OS and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID155547042
Molecular FormulaC31H30F3N3OS
Molecular Weight549.66 g/mol
Exact Mass549.21
IUPAC NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H30F3N3OS/c1-20-7-11-22(12-8-20)27-28(23-13-9-21(2)10-14-23)39-30(35-27)36-29(38)24-15-17-37(18-16-24)19-25-5-3-4-6-26(25)31(32,33)34/h3-14,24H,15-19H2,1-2H3,(H,35,36,38)
InChIKeyWUTPTCKMWDKNCG-UHFFFAOYSA-N
XLogP7.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 155547042) is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is WUTPTCKMWDKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3OS/c1-20-7-11-22(12-8-20)27-28(23-13-9-21(2)10-14-23)39-30(35-27)36-29(38)24-15-17-37(18-16-24)19-25-5-3-4-6-26(25)31(32,33)34/h3-14,24H,15-19H2,1-2H3,(H,35,36,38).
What are the key properties of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 155547042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).