1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

C23H26F3N7O2S — CID 177213647

IUPAC1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCC1C(C(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCCN1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C23H26F3N7O2S/c1-14-17(3-2-9-33(14)22(35)18-12-32(10-8-27)31-30-18)21(34)28-11-20-29-19(13-36-20)15-4-6-16(7-5-15)23(24,25)26/h4-7,12-14,17H,2-3,8-11,27H2,1H3,(H,28,34)
InChIKeyFYUKMGNDMJSUSL-UHFFFAOYSA-N
MW521.57 g/mol
LogP2.94
Rot. Bonds7

About 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 177213647) has the molecular formula C23H26F3N7O2S and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID177213647
Molecular FormulaC23H26F3N7O2S
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Name1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCC1C(C(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCCN1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C23H26F3N7O2S/c1-14-17(3-2-9-33(14)22(35)18-12-32(10-8-27)31-30-18)21(34)28-11-20-29-19(13-36-20)15-4-6-16(7-5-15)23(24,25)26/h4-7,12-14,17H,2-3,8-11,27H2,1H3,(H,28,34)
InChIKeyFYUKMGNDMJSUSL-UHFFFAOYSA-N
XLogP2.94
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (CID 177213647) is 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is CC1C(C(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCCN1C(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is FYUKMGNDMJSUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2S/c1-14-17(3-2-9-33(14)22(35)18-12-32(10-8-27)31-30-18)21(34)28-11-20-29-19(13-36-20)15-4-6-16(7-5-15)23(24,25)26/h4-7,12-14,17H,2-3,8-11,27H2,1H3,(H,28,34).
What are the key properties of 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).