(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H32F2N4O — CID 67568292

IUPAC(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCCCCC=C1CCN([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H32F2N4O/c1-3-4-5-6-7-19-10-12-28(13-11-19)18(2)23(30,15-29-17-26-16-27-29)21-9-8-20(24)14-22(21)25/h7-9,14,16-18,30H,3-6,10-13,15H2,1-2H3/t18-,23-/m0/s1
InChIKeyBDOWHOMKAKETFB-MBSDFSHPSA-N
MW418.53 g/mol
LogP4.44
Rot. Bonds9

About (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67568292) has the molecular formula C23H32F2N4O and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67568292
Molecular FormulaC23H32F2N4O
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCCCCC=C1CCN([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H32F2N4O/c1-3-4-5-6-7-19-10-12-28(13-11-19)18(2)23(30,15-29-17-26-16-27-29)21-9-8-20(24)14-22(21)25/h7-9,14,16-18,30H,3-6,10-13,15H2,1-2H3/t18-,23-/m0/s1
InChIKeyBDOWHOMKAKETFB-MBSDFSHPSA-N
XLogP4.44
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[4-(cyclopropylmethylidene)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54025900
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123857305
(2S,3S)-2-(2,4-difluorophenyl)-3-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 100948794
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67370957
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257
4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
CID 15481717
(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371259
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67568292) is (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CCCCCC=C1CCN([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is BDOWHOMKAKETFB-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H32F2N4O/c1-3-4-5-6-7-19-10-12-28(13-11-19)18(2)23(30,15-29-17-26-16-27-29)21-9-8-20(24)14-22(21)25/h7-9,14,16-18,30H,3-6,10-13,15H2,1-2H3/t18-,23-/m0/s1.
What are the key properties of (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 418.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67568292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).