(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C28H24F3N5O3 — CID 46191332

IUPAC(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2F)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H24F3N5O3/c29-20-3-7-23(8-4-20)39-24-9-5-22(6-10-24)34-28(38)26-12-18(11-19-1-2-21(30)13-25(19)31)14-36(26)27(37)15-35-17-32-16-33-35/h1-10,13,16-18,26H,11-12,14-15H2,(H,34,38)/t18-,26+/m1/s1
InChIKeyUVMGGUJWKLIEFR-DWXRJYCRSA-N
MW535.53 g/mol
LogP4.59
Rot. Bonds8

About (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 46191332) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID46191332
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2F)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H24F3N5O3/c29-20-3-7-23(8-4-20)39-24-9-5-22(6-10-24)34-28(38)26-12-18(11-19-1-2-21(30)13-25(19)31)14-36(26)27(37)15-35-17-32-16-33-35/h1-10,13,16-18,26H,11-12,14-15H2,(H,34,38)/t18-,26+/m1/s1
InChIKeyUVMGGUJWKLIEFR-DWXRJYCRSA-N
XLogP4.59
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 46191332) is (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2F)CN1C(=O)Cn1cncn1.
What is the InChIKey of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UVMGGUJWKLIEFR-DWXRJYCRSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c29-20-3-7-23(8-4-20)39-24-9-5-22(6-10-24)34-28(38)26-12-18(11-19-1-2-21(30)13-25(19)31)14-36(26)27(37)15-35-17-32-16-33-35/h1-10,13,16-18,26H,11-12,14-15H2,(H,34,38)/t18-,26+/m1/s1.
What are the key properties of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46191332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).