2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

C27H31ClF3N5O2 — CID 71555358

IUPAC2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(C(F)(F)F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H31ClF3N5O2/c1-18(2)32-25(37)17-24-33-36(26(38)35(24)23-5-3-4-21(28)16-23)22-8-6-19(7-9-22)10-13-34-14-11-20(12-15-34)27(29,30)31/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,32,37)
InChIKeyCMXBLKZRPSTSBR-UHFFFAOYSA-N
MW550.03 g/mol
LogP4.56
Rot. Bonds8

About 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 71555358) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
PubChem CID71555358
Molecular FormulaC27H31ClF3N5O2
Molecular Weight550.03 g/mol
Exact Mass549.21
IUPAC Name2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(C(F)(F)F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H31ClF3N5O2/c1-18(2)32-25(37)17-24-33-36(26(38)35(24)23-5-3-4-21(28)16-23)22-8-6-19(7-9-22)10-13-34-14-11-20(12-15-34)27(29,30)31/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,32,37)
InChIKeyCMXBLKZRPSTSBR-UHFFFAOYSA-N
XLogP4.56
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 71555358) is 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(C(F)(F)F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is CMXBLKZRPSTSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O2/c1-18(2)32-25(37)17-24-33-36(26(38)35(24)23-5-3-4-21(28)16-23)22-8-6-19(7-9-22)10-13-34-14-11-20(12-15-34)27(29,30)31/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,32,37).
What are the key properties of 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 550.03 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).