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

C29H24Cl2F3N3OS — CID 155568936

IUPACN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C29H24Cl2F3N3OS/c30-22-9-5-18(6-10-22)25-26(19-7-11-23(31)12-8-19)39-28(35-25)36-27(38)20-13-15-37(16-14-20)17-21-3-1-2-4-24(21)29(32,33)34/h1-12,20H,13-17H2,(H,35,36,38)
InChIKeyNHJYZIKZNHPFGM-UHFFFAOYSA-N
MW590.50 g/mol
LogP8.65
Rot. Bonds6

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

N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 155568936) has the molecular formula C29H24Cl2F3N3OS and a molecular weight of 590.50 g/mol. Its IUPAC name is N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID155568936
Molecular FormulaC29H24Cl2F3N3OS
Molecular Weight590.50 g/mol
Exact Mass589.10
IUPAC NameN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C29H24Cl2F3N3OS/c30-22-9-5-18(6-10-22)25-26(19-7-11-23(31)12-8-19)39-28(35-25)36-27(38)20-13-15-37(16-14-20)17-21-3-1-2-4-24(21)29(32,33)34/h1-12,20H,13-17H2,(H,35,36,38)
InChIKeyNHJYZIKZNHPFGM-UHFFFAOYSA-N
XLogP8.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 58.65
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-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 155568936) is N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is NHJYZIKZNHPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F3N3OS/c30-22-9-5-18(6-10-22)25-26(19-7-11-23(31)12-8-19)39-28(35-25)36-27(38)20-13-15-37(16-14-20)17-21-3-1-2-4-24(21)29(32,33)34/h1-12,20H,13-17H2,(H,35,36,38).
What are the key properties of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 590.50 g/mol, XLogP of 8.65, 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-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 155568936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).