(3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide

C24H28F2N4O2 — CID 140527148

IUPAC(3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide
SMILESCc1cccc(Cn2nc(-c3cc(F)ccc3F)nc2[C@@H](C(C)(C)C)C(C)(O)C(N)=O)c1
InChIInChI=1S/C24H28F2N4O2/c1-14-7-6-8-15(11-14)13-30-21(19(23(2,3)4)24(5,32)22(27)31)28-20(29-30)17-12-16(25)9-10-18(17)26/h6-12,19,32H,13H2,1-5H3,(H2,27,31)/t19-,24?/m0/s1
InChIKeyNYYJLXMESUSBKR-XGLRFROISA-N
MW442.51 g/mol
LogP3.95
Rot. Bonds6

About (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide

(3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide (PubChem CID 140527148) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide.

Molecular Properties

Compound Name(3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide
PubChem CID140527148
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name(3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide
SMILESCc1cccc(Cn2nc(-c3cc(F)ccc3F)nc2[C@@H](C(C)(C)C)C(C)(O)C(N)=O)c1
InChIInChI=1S/C24H28F2N4O2/c1-14-7-6-8-15(11-14)13-30-21(19(23(2,3)4)24(5,32)22(27)31)28-20(29-30)17-12-16(25)9-10-18(17)26/h6-12,19,32H,13H2,1-5H3,(H2,27,31)/t19-,24?/m0/s1
InChIKeyNYYJLXMESUSBKR-XGLRFROISA-N
XLogP3.95
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide?
The IUPAC name of (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide (CID 140527148) is (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide.
What is the SMILES notation for (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide?
The canonical SMILES for (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide is Cc1cccc(Cn2nc(-c3cc(F)ccc3F)nc2[C@@H](C(C)(C)C)C(C)(O)C(N)=O)c1.
What is the InChIKey of (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide?
The InChIKey is NYYJLXMESUSBKR-XGLRFROISA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-14-7-6-8-15(11-14)13-30-21(19(23(2,3)4)24(5,32)22(27)31)28-20(29-30)17-12-16(25)9-10-18(17)26/h6-12,19,32H,13H2,1-5H3,(H2,27,31)/t19-,24?/m0/s1.
What are the key properties of (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide?
(3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide has a molecular weight of 442.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide is sourced from PubChem (CID 140527148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).