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

C28H25F2N5O3 — CID 46190696

IUPAC(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-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)cc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H25F2N5O3/c29-21-3-1-19(2-4-21)13-20-14-26(35(15-20)27(36)16-34-18-31-17-32-34)28(37)33-23-7-11-25(12-8-23)38-24-9-5-22(30)6-10-24/h1-12,17-18,20,26H,13-16H2,(H,33,37)/t20-,26+/m1/s1
InChIKeyDJLRGOWWXNREJY-IBVKSMDESA-N
MW517.54 g/mol
LogP4.45
Rot. Bonds8

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

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 46190696) has the molecular formula C28H25F2N5O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID46190696
Molecular FormulaC28H25F2N5O3
Molecular Weight517.54 g/mol
Exact Mass517.19
IUPAC Name(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-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)cc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H25F2N5O3/c29-21-3-1-19(2-4-21)13-20-14-26(35(15-20)27(36)16-34-18-31-17-32-34)28(37)33-23-7-11-25(12-8-23)38-24-9-5-22(30)6-10-24/h1-12,17-18,20,26H,13-16H2,(H,33,37)/t20-,26+/m1/s1
InChIKeyDJLRGOWWXNREJY-IBVKSMDESA-N
XLogP4.45
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.45
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]-4-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 46190696) is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-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)cc2)CN1C(=O)Cn1cncn1.
What is the InChIKey of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DJLRGOWWXNREJY-IBVKSMDESA-N. The full InChI is InChI=1S/C28H25F2N5O3/c29-21-3-1-19(2-4-21)13-20-14-26(35(15-20)27(36)16-34-18-31-17-32-34)28(37)33-23-7-11-25(12-8-23)38-24-9-5-22(30)6-10-24/h1-12,17-18,20,26H,13-16H2,(H,33,37)/t20-,26+/m1/s1.
What are the key properties of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 4.45, 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]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46190696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).