N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C30H25ClF3N3O2S — CID 59208871

IUPACN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C30H25ClF3N3O2S/c31-21-5-3-19(4-6-21)23-16-22(32)7-9-26(23)35-29(39)27-17-40-30(36-27)20-11-13-37(14-12-20)28(38)10-2-18-1-8-24(33)25(34)15-18/h1,3-9,15-17,20H,2,10-14H2,(H,35,39)
InChIKeyCSNWKGJKGKSESC-UHFFFAOYSA-N
MW584.06 g/mol
LogP7.47
Rot. Bonds7

About N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208871) has the molecular formula C30H25ClF3N3O2S and a molecular weight of 584.06 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59208871
Molecular FormulaC30H25ClF3N3O2S
Molecular Weight584.06 g/mol
Exact Mass583.13
IUPAC NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C30H25ClF3N3O2S/c31-21-5-3-19(4-6-21)23-16-22(32)7-9-26(23)35-29(39)27-17-40-30(36-27)20-11-13-37(14-12-20)28(38)10-2-18-1-8-24(33)25(34)15-18/h1,3-9,15-17,20H,2,10-14H2,(H,35,39)
InChIKeyCSNWKGJKGKSESC-UHFFFAOYSA-N
XLogP7.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.06
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209724
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209971
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210130
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090256
N-[2-(4-chlorophenyl)phenyl]-2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209105
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209829
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 72531367
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59210058
N-[2-(4-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
N-[2-(4-fluorophenyl)phenyl]-2-(1-pent-4-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209028
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59209858

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208871) is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CSNWKGJKGKSESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O2S/c31-21-5-3-19(4-6-21)23-16-22(32)7-9-26(23)35-29(39)27-17-40-30(36-27)20-11-13-37(14-12-20)28(38)10-2-18-1-8-24(33)25(34)15-18/h1,3-9,15-17,20H,2,10-14H2,(H,35,39).
What are the key properties of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 584.06 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).