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

C28H23Cl2F2N3OS — CID 155546416

IUPACN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H23Cl2F2N3OS/c29-21-5-1-18(2-6-21)25-26(19-3-7-22(30)8-4-19)37-28(33-25)34-27(36)20-9-11-35(12-10-20)16-17-13-23(31)15-24(32)14-17/h1-8,13-15,20H,9-12,16H2,(H,33,34,36)
InChIKeyNYIVZAOAOSABAD-UHFFFAOYSA-N
MW558.48 g/mol
LogP7.91
Rot. Bonds6

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

N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 155546416) has the molecular formula C28H23Cl2F2N3OS and a molecular weight of 558.48 g/mol. Its IUPAC name is N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID155546416
Molecular FormulaC28H23Cl2F2N3OS
Molecular Weight558.48 g/mol
Exact Mass557.09
IUPAC NameN-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H23Cl2F2N3OS/c29-21-5-1-18(2-6-21)25-26(19-3-7-22(30)8-4-19)37-28(33-25)34-27(36)20-9-11-35(12-10-20)16-17-13-23(31)15-24(32)14-17/h1-8,13-15,20H,9-12,16H2,(H,33,34,36)
InChIKeyNYIVZAOAOSABAD-UHFFFAOYSA-N
XLogP7.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 57.91
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-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide (CID 155546416) is N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide is O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is NYIVZAOAOSABAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3OS/c29-21-5-1-18(2-6-21)25-26(19-3-7-22(30)8-4-19)37-28(33-25)34-27(36)20-9-11-35(12-10-20)16-17-13-23(31)15-24(32)14-17/h1-8,13-15,20H,9-12,16H2,(H,33,34,36).
What are the key properties of N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide?
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 558.48 g/mol, XLogP of 7.91, 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-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 155546416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).