(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C29H28FN5O4 — CID 46191403

IUPAC(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C[C@@H]2C[C@@H](C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)c1
InChIInChI=1S/C29H28FN5O4/c1-38-26-4-2-3-20(14-26)13-21-15-27(35(16-21)28(36)17-34-19-31-18-32-34)29(37)33-23-7-11-25(12-8-23)39-24-9-5-22(30)6-10-24/h2-12,14,18-19,21,27H,13,15-17H2,1H3,(H,33,37)/t21-,27+/m1/s1
InChIKeyKZGKRHSIFRTNTG-ZBLYBZFDSA-N
MW529.57 g/mol
LogP4.32
Rot. Bonds9

About (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 46191403) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID46191403
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C[C@@H]2C[C@@H](C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)c1
InChIInChI=1S/C29H28FN5O4/c1-38-26-4-2-3-20(14-26)13-21-15-27(35(16-21)28(36)17-34-19-31-18-32-34)29(37)33-23-7-11-25(12-8-23)39-24-9-5-22(30)6-10-24/h2-12,14,18-19,21,27H,13,15-17H2,1H3,(H,33,37)/t21-,27+/m1/s1
InChIKeyKZGKRHSIFRTNTG-ZBLYBZFDSA-N
XLogP4.32
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 46191403) is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is COc1cccc(C[C@@H]2C[C@@H](C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)c1.
What is the InChIKey of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is KZGKRHSIFRTNTG-ZBLYBZFDSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-38-26-4-2-3-20(14-26)13-21-15-27(35(16-21)28(36)17-34-19-31-18-32-34)29(37)33-23-7-11-25(12-8-23)39-24-9-5-22(30)6-10-24/h2-12,14,18-19,21,27H,13,15-17H2,1H3,(H,33,37)/t21-,27+/m1/s1.
What are the key properties of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46191403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).