(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide

C28H23F4N5O3 — CID 45377721

IUPAC(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2c(F)cc(F)cc2F)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H23F4N5O3/c29-18-1-5-21(6-2-18)40-22-7-3-20(4-8-22)35-28(39)26-10-17(9-23-24(31)11-19(30)12-25(23)32)13-37(26)27(38)14-36-16-33-15-34-36/h1-8,11-12,15-17,26H,9-10,13-14H2,(H,35,39)/t17-,26+/m1/s1
InChIKeyCQKLVORUYIFUKM-QUGAMOGWSA-N
MW553.52 g/mol
LogP4.73
Rot. Bonds8

About (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 45377721) has the molecular formula C28H23F4N5O3 and a molecular weight of 553.52 g/mol. Its IUPAC name is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID45377721
Molecular FormulaC28H23F4N5O3
Molecular Weight553.52 g/mol
Exact Mass553.17
IUPAC Name(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2c(F)cc(F)cc2F)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H23F4N5O3/c29-18-1-5-21(6-2-18)40-22-7-3-20(4-8-22)35-28(39)26-10-17(9-23-24(31)11-19(30)12-25(23)32)13-37(26)27(38)14-36-16-33-15-34-36/h1-8,11-12,15-17,26H,9-10,13-14H2,(H,35,39)/t17-,26+/m1/s1
InChIKeyCQKLVORUYIFUKM-QUGAMOGWSA-N
XLogP4.73
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 45377721) is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2c(F)cc(F)cc2F)CN1C(=O)Cn1cncn1.
What is the InChIKey of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is CQKLVORUYIFUKM-QUGAMOGWSA-N. The full InChI is InChI=1S/C28H23F4N5O3/c29-18-1-5-21(6-2-18)40-22-7-3-20(4-8-22)35-28(39)26-10-17(9-23-24(31)11-19(30)12-25(23)32)13-37(26)27(38)14-36-16-33-15-34-36/h1-8,11-12,15-17,26H,9-10,13-14H2,(H,35,39)/t17-,26+/m1/s1.
What are the key properties of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 553.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45377721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).