2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide

C18H23F3N6O — CID 92612212

IUPAC2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
SMILESNc1nc(C(F)(F)F)nn1CC(=O)NC[C@H](c1ccccc1)N1CCCCC1
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)16-24-17(22)27(25-16)12-15(28)23-11-14(13-7-3-1-4-8-13)26-9-5-2-6-10-26/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,23,28)(H2,22,24,25)/t14-/m1/s1
InChIKeyCKXMSFVMAAJUFW-CQSZACIVSA-N
MW396.42 g/mol
LogP2.22
Rot. Bonds6

About 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide

2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide (PubChem CID 92612212) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
PubChem CID92612212
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
SMILESNc1nc(C(F)(F)F)nn1CC(=O)NC[C@H](c1ccccc1)N1CCCCC1
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)16-24-17(22)27(25-16)12-15(28)23-11-14(13-7-3-1-4-8-13)26-9-5-2-6-10-26/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,23,28)(H2,22,24,25)/t14-/m1/s1
InChIKeyCKXMSFVMAAJUFW-CQSZACIVSA-N
XLogP2.22
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetamido-N-(2-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110355080
N-[2-(azepan-1-yl)-2-phenylethyl]-2-morpholin-4-ylacetamide
CID 118792707
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51186563
N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-3-(tetrazol-1-yl)propanamide
CID 99972818
2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
CID 99932037
2,2-difluoro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 103514779
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(propan-2-ylamino)acetamide
CID 61249970
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 46514403
N-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-sulfanylacetamide
CID 59125012
2-amino-2-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 119831373
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 55462678
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide?
The IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide (CID 92612212) is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide is Nc1nc(C(F)(F)F)nn1CC(=O)NC[C@H](c1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide?
The InChIKey is CKXMSFVMAAJUFW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23F3N6O/c19-18(20,21)16-24-17(22)27(25-16)12-15(28)23-11-14(13-7-3-1-4-8-13)26-9-5-2-6-10-26/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,23,28)(H2,22,24,25)/t14-/m1/s1.
What are the key properties of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide?
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide has a molecular weight of 396.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide is sourced from PubChem (CID 92612212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).