[4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone

C17H19F3N4O2 — CID 164631246

IUPAC[4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone
SMILESC[C@](O)(C1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c1-16(26,17(18,19)20)13-6-9-23(10-7-13)15(25)12-2-4-14(5-3-12)24-11-8-21-22-24/h2-5,8,11,13,26H,6-7,9-10H2,1H3/t16-/m0/s1
InChIKeyLIMLCRTUZADPST-INIZCTEOSA-N
MW368.36 g/mol
LogP2.43
Rot. Bonds3

About [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone

[4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone (PubChem CID 164631246) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone
PubChem CID164631246
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name[4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone
SMILESC[C@](O)(C1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c1-16(26,17(18,19)20)13-6-9-23(10-7-13)15(25)12-2-4-14(5-3-12)24-11-8-21-22-24/h2-5,8,11,13,26H,6-7,9-10H2,1H3/t16-/m0/s1
InChIKeyLIMLCRTUZADPST-INIZCTEOSA-N
XLogP2.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

Bomedemstat
CID 122460381
4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
CID 73504817
US10519118, Example 51
CID 122460480
US10519118, Example 89
CID 122460654
N-propyl-N-pyridin-3-yl-4-(triazol-1-yl)benzamide
CID 75392582
US10519118, Example 132
CID 122460394
US10519118, Example 47
CID 122460404
US10519118, Example 43
CID 122460421
US10519118, Example 130
CID 122460429
US10519118, Example 133
CID 122460434
US10519118, Example 46
CID 122460455
US10519118, Example 142
CID 122460474

Frequently Asked Questions

What is the IUPAC name of [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone (CID 164631246) is [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone is C[C@](O)(C1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1)C(F)(F)F.
What is the InChIKey of [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is LIMLCRTUZADPST-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-16(26,17(18,19)20)13-6-9-23(10-7-13)15(25)12-2-4-14(5-3-12)24-11-8-21-22-24/h2-5,8,11,13,26H,6-7,9-10H2,1H3/t16-/m0/s1.
What are the key properties of [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone?
[4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 368.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(triazol-1-yl)phenyl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 164631246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).