2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

C23H18ClF4N3O3S — CID 3764900

IUPAC2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C23H18ClF4N3O3S/c24-16-5-2-6-17(25)19(16)22(33)31-9-7-13(8-10-31)21-30-18(12-35-21)20(32)29-14-3-1-4-15(11-14)34-23(26,27)28/h1-6,11-13H,7-10H2,(H,29,32)
InChIKeyXDTCYWMGSRMPNY-UHFFFAOYSA-N
MW527.93 g/mol
LogP6.11
Rot. Bonds5

About 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 3764900) has the molecular formula C23H18ClF4N3O3S and a molecular weight of 527.93 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID3764900
Molecular FormulaC23H18ClF4N3O3S
Molecular Weight527.93 g/mol
Exact Mass527.07
IUPAC Name2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C23H18ClF4N3O3S/c24-16-5-2-6-17(25)19(16)22(33)31-9-7-13(8-10-31)21-30-18(12-35-21)20(32)29-14-3-1-4-15(11-14)34-23(26,27)28/h1-6,11-13H,7-10H2,(H,29,32)
InChIKeyXDTCYWMGSRMPNY-UHFFFAOYSA-N
XLogP6.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 3764900) is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1.
What is the InChIKey of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XDTCYWMGSRMPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3O3S/c24-16-5-2-6-17(25)19(16)22(33)31-9-7-13(8-10-31)21-30-18(12-35-21)20(32)29-14-3-1-4-15(11-14)34-23(26,27)28/h1-6,11-13H,7-10H2,(H,29,32).
What are the key properties of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 527.93 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3764900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).