1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C23H28F2N4O — CID 11524470

IUPAC1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(C(C)(C)C)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H28F2N4O/c1-22(2,3)18-7-5-17(6-8-18)12-28(4)13-23(30,14-29-16-26-15-27-29)20-10-9-19(24)11-21(20)25/h5-11,15-16,30H,12-14H2,1-4H3
InChIKeySKSHXJOUUHNYQQ-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.87
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 11524470) has the molecular formula C23H28F2N4O and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID11524470
Molecular FormulaC23H28F2N4O
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(C(C)(C)C)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H28F2N4O/c1-22(2,3)18-7-5-17(6-8-18)12-28(4)13-23(30,14-29-16-26-15-27-29)20-10-9-19(24)11-21(20)25/h5-11,15-16,30H,12-14H2,1-4H3
InChIKeySKSHXJOUUHNYQQ-UHFFFAOYSA-N
XLogP3.87
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
CID 71767174
2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71591191
1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46946459
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one
CID 11649936
3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide
CID 155556387
2-(2,4-difluorophenyl)-1-[methyl(piperidin-4-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 50907306
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667671
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
2-[2-(dimethylamino)-4-fluorophenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 91151476

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 11524470) is 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(C(C)(C)C)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is SKSHXJOUUHNYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O/c1-22(2,3)18-7-5-17(6-8-18)12-28(4)13-23(30,14-29-16-26-15-27-29)20-10-9-19(24)11-21(20)25/h5-11,15-16,30H,12-14H2,1-4H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 414.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 11524470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).