(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide

C21H24F4N2O4S — CID 71462260

IUPAC(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H24F4N2O4S/c1-13(2)10-18(20(26)28)27(12-14-4-9-19(31-3)17(22)11-14)32(29,30)16-7-5-15(6-8-16)21(23,24)25/h4-9,11,13,18H,10,12H2,1-3H3,(H2,26,28)/t18-/m1/s1
InChIKeySUKQEVOROIPJRP-GOSISDBHSA-N
MW476.49 g/mol
LogP3.94
Rot. Bonds9

About (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide

(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide (PubChem CID 71462260) has the molecular formula C21H24F4N2O4S and a molecular weight of 476.49 g/mol. Its IUPAC name is (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide
PubChem CID71462260
Molecular FormulaC21H24F4N2O4S
Molecular Weight476.49 g/mol
Exact Mass476.14
IUPAC Name(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H24F4N2O4S/c1-13(2)10-18(20(26)28)27(12-14-4-9-19(31-3)17(22)11-14)32(29,30)16-7-5-15(6-8-16)21(23,24)25/h4-9,11,13,18H,10,12H2,1-3H3,(H2,26,28)/t18-/m1/s1
InChIKeySUKQEVOROIPJRP-GOSISDBHSA-N
XLogP3.94
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide (CID 71462260) is (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide is COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide?
The InChIKey is SUKQEVOROIPJRP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24F4N2O4S/c1-13(2)10-18(20(26)28)27(12-14-4-9-19(31-3)17(22)11-14)32(29,30)16-7-5-15(6-8-16)21(23,24)25/h4-9,11,13,18H,10,12H2,1-3H3,(H2,26,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide?
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide has a molecular weight of 476.49 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 71462260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).