1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C22H21F6N5OS — CID 23648948

IUPAC1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(c3csc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)CC2)n1
InChIInChI=1S/C22H21F6N5OS/c1-12-29-13(2)33(31-12)10-19(34)32-5-3-14(4-6-32)18-11-35-20(30-18)15-7-16(21(23,24)25)9-17(8-15)22(26,27)28/h7-9,11,14H,3-6,10H2,1-2H3
InChIKeyNWUJHVDFNHAGBO-UHFFFAOYSA-N
MW517.50 g/mol
LogP5.46
Rot. Bonds4

About 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 23648948) has the molecular formula C22H21F6N5OS and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID23648948
Molecular FormulaC22H21F6N5OS
Molecular Weight517.50 g/mol
Exact Mass517.14
IUPAC Name1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(c3csc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)CC2)n1
InChIInChI=1S/C22H21F6N5OS/c1-12-29-13(2)33(31-12)10-19(34)32-5-3-14(4-6-32)18-11-35-20(30-18)15-7-16(21(23,24)25)9-17(8-15)22(26,27)28/h7-9,11,14H,3-6,10H2,1-2H3
InChIKeyNWUJHVDFNHAGBO-UHFFFAOYSA-N
XLogP5.46
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 23648948) is 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCC(c3csc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)CC2)n1.
What is the InChIKey of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is NWUJHVDFNHAGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N5OS/c1-12-29-13(2)33(31-12)10-19(34)32-5-3-14(4-6-32)18-11-35-20(30-18)15-7-16(21(23,24)25)9-17(8-15)22(26,27)28/h7-9,11,14H,3-6,10H2,1-2H3.
What are the key properties of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 517.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 23648948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).