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

C27H24FN5O3 — CID 56954244

IUPAC(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-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](c2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C27H24FN5O3/c28-21-6-10-23(11-7-21)36-24-12-8-22(9-13-24)31-27(35)25-14-20(19-4-2-1-3-5-19)15-33(25)26(34)16-32-18-29-17-30-32/h1-13,17-18,20,25H,14-16H2,(H,31,35)/t20-,25+/m1/s1
InChIKeyBWFDBTQUSYQXHN-NLFFAJNJSA-N
MW485.52 g/mol
LogP4.23
Rot. Bonds7

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

(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 56954244) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID56954244
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC Name(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-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](c2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C27H24FN5O3/c28-21-6-10-23(11-7-21)36-24-12-8-22(9-13-24)31-27(35)25-14-20(19-4-2-1-3-5-19)15-33(25)26(34)16-32-18-29-17-30-32/h1-13,17-18,20,25H,14-16H2,(H,31,35)/t20-,25+/m1/s1
InChIKeyBWFDBTQUSYQXHN-NLFFAJNJSA-N
XLogP4.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 56954244) is (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-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](c2ccccc2)CN1C(=O)Cn1cncn1.
What is the InChIKey of (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is BWFDBTQUSYQXHN-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H24FN5O3/c28-21-6-10-23(11-7-21)36-24-12-8-22(9-13-24)31-27(35)25-14-20(19-4-2-1-3-5-19)15-33(25)26(34)16-32-18-29-17-30-32/h1-13,17-18,20,25H,14-16H2,(H,31,35)/t20-,25+/m1/s1.
What are the key properties of (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56954244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).