4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C27H31F3N6O — CID 139365763

IUPAC4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C2CCNCC2)c(C2CC2)c1C
InChIInChI=1S/C27H31F3N6O/c1-16-3-10-22(23(17(16)2)18-4-5-18)33-26-34-24(35-36(26)21-11-13-31-14-12-21)19-6-8-20(9-7-19)25(37)32-15-27(28,29)30/h3,6-10,18,21,31H,4-5,11-15H2,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyBLJVNGBPSHDTFM-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.40
Rot. Bonds7

About 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139365763) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID139365763
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C2CCNCC2)c(C2CC2)c1C
InChIInChI=1S/C27H31F3N6O/c1-16-3-10-22(23(17(16)2)18-4-5-18)33-26-34-24(35-36(26)21-11-13-31-14-12-21)19-6-8-20(9-7-19)25(37)32-15-27(28,29)30/h3,6-10,18,21,31H,4-5,11-15H2,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyBLJVNGBPSHDTFM-UHFFFAOYSA-N
XLogP5.40
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 139365763) is 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C2CCNCC2)c(C2CC2)c1C.
What is the InChIKey of 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BLJVNGBPSHDTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-16-3-10-22(23(17(16)2)18-4-5-18)33-26-34-24(35-36(26)21-11-13-31-14-12-21)19-6-8-20(9-7-19)25(37)32-15-27(28,29)30/h3,6-10,18,21,31H,4-5,11-15H2,1-2H3,(H,32,37)(H,33,34,35).
What are the key properties of 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 512.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139365763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).