[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

C23H24ClF3N4OS — CID 146136492

IUPAC[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCCC(c3nc(C(F)(F)F)cs3)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C23H24ClF3N4OS/c1-22(2,3)31-12-16(19(29-31)15-8-4-5-9-17(15)24)21(32)30-10-6-7-14(11-30)20-28-18(13-33-20)23(25,26)27/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3
InChIKeyFSOBUPFUTIYGQZ-UHFFFAOYSA-N
MW496.99 g/mol
LogP6.45
Rot. Bonds3

About [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 146136492) has the molecular formula C23H24ClF3N4OS and a molecular weight of 496.99 g/mol. Its IUPAC name is [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
PubChem CID146136492
Molecular FormulaC23H24ClF3N4OS
Molecular Weight496.99 g/mol
Exact Mass496.13
IUPAC Name[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCCC(c3nc(C(F)(F)F)cs3)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C23H24ClF3N4OS/c1-22(2,3)31-12-16(19(29-31)15-8-4-5-9-17(15)24)21(32)30-10-6-7-14(11-30)20-28-18(13-33-20)23(25,26)27/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3
InChIKeyFSOBUPFUTIYGQZ-UHFFFAOYSA-N
XLogP6.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (CID 146136492) is [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is CC(C)(C)n1cc(C(=O)N2CCCC(c3nc(C(F)(F)F)cs3)C2)c(-c2ccccc2Cl)n1.
What is the InChIKey of [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is FSOBUPFUTIYGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4OS/c1-22(2,3)31-12-16(19(29-31)15-8-4-5-9-17(15)24)21(32)30-10-6-7-14(11-30)20-28-18(13-33-20)23(25,26)27/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3.
What are the key properties of [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 496.99 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 146136492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).