N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

C23H23F3N4OS — CID 117090799

IUPACN-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H23F3N4OS/c24-23(25,26)17-6-8-18(9-7-17)29-22-27-14-20(32-22)21(31)28-19-10-12-30(13-11-19)15-16-4-2-1-3-5-16/h1-9,14,19H,10-13,15H2,(H,27,29)(H,28,31)
InChIKeyYIMHNEZSGOXBTE-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.30
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 117090799) has the molecular formula C23H23F3N4OS and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID117090799
Molecular FormulaC23H23F3N4OS
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H23F3N4OS/c24-23(25,26)17-6-8-18(9-7-17)29-22-27-14-20(32-22)21(31)28-19-10-12-30(13-11-19)15-16-4-2-1-3-5-16/h1-9,14,19H,10-13,15H2,(H,27,29)(H,28,31)
InChIKeyYIMHNEZSGOXBTE-UHFFFAOYSA-N
XLogP5.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (CID 117090799) is N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is YIMHNEZSGOXBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4OS/c24-23(25,26)17-6-8-18(9-7-17)29-22-27-14-20(32-22)21(31)28-19-10-12-30(13-11-19)15-16-4-2-1-3-5-16/h1-9,14,19H,10-13,15H2,(H,27,29)(H,28,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117090799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).