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

C28H24Cl2FN3OS — CID 155568760

IUPACN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C28H24Cl2FN3OS/c29-22-8-4-19(5-9-22)25-26(20-6-10-23(30)11-7-20)36-28(32-25)33-27(35)21-12-14-34(15-13-21)17-18-2-1-3-24(31)16-18/h1-11,16,21H,12-15,17H2,(H,32,33,35)
InChIKeyUKWBRAIAVTYTRI-UHFFFAOYSA-N
MW540.49 g/mol
LogP7.77
Rot. Bonds6

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

N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 155568760) has the molecular formula C28H24Cl2FN3OS and a molecular weight of 540.49 g/mol. Its IUPAC name is N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID155568760
Molecular FormulaC28H24Cl2FN3OS
Molecular Weight540.49 g/mol
Exact Mass539.10
IUPAC NameN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C28H24Cl2FN3OS/c29-22-8-4-19(5-9-22)25-26(20-6-10-23(30)11-7-20)36-28(32-25)33-27(35)21-12-14-34(15-13-21)17-18-2-1-3-24(31)16-18/h1-11,16,21H,12-15,17H2,(H,32,33,35)
InChIKeyUKWBRAIAVTYTRI-UHFFFAOYSA-N
XLogP7.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 57.77
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-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide (CID 155568760) is N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is UKWBRAIAVTYTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3OS/c29-22-8-4-19(5-9-22)25-26(20-6-10-23(30)11-7-20)36-28(32-25)33-27(35)21-12-14-34(15-13-21)17-18-2-1-3-24(31)16-18/h1-11,16,21H,12-15,17H2,(H,32,33,35).
What are the key properties of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 540.49 g/mol, XLogP of 7.77, 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-[(3-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 155568760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).