(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C17H20F3N5OS — CID 136760988

IUPAC(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cs1
InChIInChI=1S/C17H20F3N5OS/c1-10-5-12(8-27-10)15(26)24-4-2-3-11(7-24)13-6-14(17(18,19)20)25-16(23-13)21-9-22-25/h5,8-9,11,13-14H,2-4,6-7H2,1H3,(H,21,22,23)/t11?,13-,14+/m0/s1
InChIKeyWCFRYWYNJKLYGU-SBKAZOPESA-N
MW399.44 g/mol
LogP3.49
Rot. Bonds2

About (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 136760988) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID136760988
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cs1
InChIInChI=1S/C17H20F3N5OS/c1-10-5-12(8-27-10)15(26)24-4-2-3-11(7-24)13-6-14(17(18,19)20)25-16(23-13)21-9-22-25/h5,8-9,11,13-14H,2-4,6-7H2,1H3,(H,21,22,23)/t11?,13-,14+/m0/s1
InChIKeyWCFRYWYNJKLYGU-SBKAZOPESA-N
XLogP3.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760993
(4S)-5,5-dimethyl-4-[(3R)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
CID 136891663
3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760967
(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one
CID 136891673
[(3R)-oxolan-3-yl]-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136673672
1-methyl-5-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyridin-2-one
CID 136760800
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 136886441
(3-chloropiperidin-1-yl)-(5-methylthiophen-3-yl)methanone
CID 130877497
cyclopropyl-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891058
cyclopropyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891057
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 137168459
[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136815429

Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 136760988) is (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cs1.
What is the InChIKey of (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is WCFRYWYNJKLYGU-SBKAZOPESA-N. The full InChI is InChI=1S/C17H20F3N5OS/c1-10-5-12(8-27-10)15(26)24-4-2-3-11(7-24)13-6-14(17(18,19)20)25-16(23-13)21-9-22-25/h5,8-9,11,13-14H,2-4,6-7H2,1H3,(H,21,22,23)/t11?,13-,14+/m0/s1.
What are the key properties of (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 399.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 136760988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).