(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C19H23F3N4OS — CID 8937767

IUPAC(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H23F3N4OS/c1-13(28-18-24-23-17(25(18)2)19(20,21)22)16(27)26-10-8-15(9-11-26)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3/t13-/m0/s1
InChIKeyYHLYLYWBSRAJPY-ZDUSSCGKSA-N
MW412.48 g/mol
LogP3.80
Rot. Bonds5

About (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 8937767) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID8937767
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H23F3N4OS/c1-13(28-18-24-23-17(25(18)2)19(20,21)22)16(27)26-10-8-15(9-11-26)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3/t13-/m0/s1
InChIKeyYHLYLYWBSRAJPY-ZDUSSCGKSA-N
XLogP3.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46685754
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 25466419
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41189534
(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 27047728
1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46674789
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 42886339

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 8937767) is (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is YHLYLYWBSRAJPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c1-13(28-18-24-23-17(25(18)2)19(20,21)22)16(27)26-10-8-15(9-11-26)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 412.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 8937767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).