N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C23H23ClF3N5O2S — CID 58242753

IUPACN-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C(=O)NCc3ccccc3Cl)cs2)CC1
InChIInChI=1S/C23H23ClF3N5O2S/c1-14-10-19(23(25,26)27)30-32(14)12-20(33)31-8-6-15(7-9-31)22-29-18(13-35-22)21(34)28-11-16-4-2-3-5-17(16)24/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,28,34)
InChIKeyROQXCXBNJJAYSC-UHFFFAOYSA-N
MW525.98 g/mol
LogP4.66
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58242753) has the molecular formula C23H23ClF3N5O2S and a molecular weight of 525.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID58242753
Molecular FormulaC23H23ClF3N5O2S
Molecular Weight525.98 g/mol
Exact Mass525.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C(=O)NCc3ccccc3Cl)cs2)CC1
InChIInChI=1S/C23H23ClF3N5O2S/c1-14-10-19(23(25,26)27)30-32(14)12-20(33)31-8-6-15(7-9-31)22-29-18(13-35-22)21(34)28-11-16-4-2-3-5-17(16)24/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,28,34)
InChIKeyROQXCXBNJJAYSC-UHFFFAOYSA-N
XLogP4.66
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 58242753) is N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C(=O)NCc3ccccc3Cl)cs2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ROQXCXBNJJAYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2S/c1-14-10-19(23(25,26)27)30-32(14)12-20(33)31-8-6-15(7-9-31)22-29-18(13-35-22)21(34)28-11-16-4-2-3-5-17(16)24/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,28,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 525.98 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58242753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).