(2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide

C18H21F3N4O — CID 129357478

IUPAC(2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1nnc2n1CC[C@H](C(F)(F)F)C2)c1ccccc1
InChIInChI=1S/C18H21F3N4O/c1-2-14(12-6-4-3-5-7-12)17(26)22-11-16-24-23-15-10-13(18(19,20)21)8-9-25(15)16/h3-7,13-14H,2,8-11H2,1H3,(H,22,26)/t13-,14-/m0/s1
InChIKeyRLLBETBTOYUSDK-KBPBESRZSA-N
MW366.39 g/mol
LogP3.21
Rot. Bonds5

About (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide

(2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide (PubChem CID 129357478) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
PubChem CID129357478
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1nnc2n1CC[C@H](C(F)(F)F)C2)c1ccccc1
InChIInChI=1S/C18H21F3N4O/c1-2-14(12-6-4-3-5-7-12)17(26)22-11-16-24-23-15-10-13(18(19,20)21)8-9-25(15)16/h3-7,13-14H,2,8-11H2,1H3,(H,22,26)/t13-,14-/m0/s1
InChIKeyRLLBETBTOYUSDK-KBPBESRZSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pentanamide
CID 136560413
2-(1-methylindol-3-yl)-N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 129357884
1-methyl-2-oxo-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyridine-3-carboxamide
CID 129357847
2-thiophen-3-yl-N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 129356841
2-[4-(trifluoromethoxy)phenyl]-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 129358054
2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 121022039
2-(4-oxoquinazolin-3-yl)-N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 129357905
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methoxy-2-phenylacetamide
CID 71941313
(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 51928975
(2S)-2-phenyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
CID 141140195
N-[2-(2-phenylbutanoylamino)ethyl]cyclopropanecarboxamide
CID 47111718
2-phenyl-N-(piperidin-1-ylmethyl)butanamide
CID 117066964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
The IUPAC name of (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide (CID 129357478) is (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide is CC[C@H](C(=O)NCc1nnc2n1CC[C@H](C(F)(F)F)C2)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
The InChIKey is RLLBETBTOYUSDK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-2-14(12-6-4-3-5-7-12)17(26)22-11-16-24-23-15-10-13(18(19,20)21)8-9-25(15)16/h3-7,13-14H,2,8-11H2,1H3,(H,22,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
(2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide has a molecular weight of 366.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide is sourced from PubChem (CID 129357478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).