2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one

C20H18F2N4O2 — CID 67867683

IUPAC2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one
SMILESC[C@@H](N1Cc2ccccc2C1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O2/c1-13(26-9-14-4-2-3-5-16(14)19(26)27)20(28,10-25-12-23-11-24-25)17-7-6-15(21)8-18(17)22/h2-8,11-13,28H,9-10H2,1H3/t13-,20?/m1/s1
InChIKeyAPDOXIPWHWIZMU-CRIUFTBBSA-N
MW384.39 g/mol
LogP2.49
Rot. Bonds5

About 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one

2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one (PubChem CID 67867683) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one
PubChem CID67867683
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one
SMILESC[C@@H](N1Cc2ccccc2C1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O2/c1-13(26-9-14-4-2-3-5-16(14)19(26)27)20(28,10-25-12-23-11-24-25)17-7-6-15(21)8-18(17)22/h2-8,11-13,28H,9-10H2,1H3/t13-,20?/m1/s1
InChIKeyAPDOXIPWHWIZMU-CRIUFTBBSA-N
XLogP2.49
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-phenylmethanone
CID 44409616
(4-Tert-butylphenyl)-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methanone
CID 44409778
[4-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 44409935
[4-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 44409957
3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]quinazolin-4-one
CID 482325
3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-5-fluoro-quinazolin-4-one
CID 482329
3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-6-fluoro-quinazolin-4-one
CID 482330
3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-7-fluoro-quinazolin-4-one
CID 482331
(1R,2R)-6,7-Difluoro-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]quinazolin-4(3H)-one
CID 482334
3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-5-methyl-quinazolin-4-one
CID 482337
3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-8-methyl-quinazolin-4-one
CID 482339
3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-6,8-dimethyl-quinazolin-4-one
CID 482340

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one (CID 67867683) is 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one is C[C@@H](N1Cc2ccccc2C1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one?
The InChIKey is APDOXIPWHWIZMU-CRIUFTBBSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-13(26-9-14-4-2-3-5-16(14)19(26)27)20(28,10-25-12-23-11-24-25)17-7-6-15(21)8-18(17)22/h2-8,11-13,28H,9-10H2,1H3/t13-,20?/m1/s1.
What are the key properties of 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one?
2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one has a molecular weight of 384.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 67867683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).