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

C29H28FN5O3 — CID 45377435

IUPAC(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1C[C@@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1
InChIInChI=1S/C29H28FN5O3/c1-20-4-2-3-5-22(20)14-21-15-27(35(16-21)28(36)17-34-19-31-18-32-34)29(37)33-24-8-12-26(13-9-24)38-25-10-6-23(30)7-11-25/h2-13,18-19,21,27H,14-17H2,1H3,(H,33,37)/t21-,27+/m1/s1
InChIKeyIQRLKEPHIQOUJU-ZBLYBZFDSA-N
MW513.57 g/mol
LogP4.62
Rot. Bonds8

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

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 45377435) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID45377435
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1C[C@@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1
InChIInChI=1S/C29H28FN5O3/c1-20-4-2-3-5-22(20)14-21-15-27(35(16-21)28(36)17-34-19-31-18-32-34)29(37)33-24-8-12-26(13-9-24)38-25-10-6-23(30)7-11-25/h2-13,18-19,21,27H,14-17H2,1H3,(H,33,37)/t21-,27+/m1/s1
InChIKeyIQRLKEPHIQOUJU-ZBLYBZFDSA-N
XLogP4.62
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.62
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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 45377435) is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is Cc1ccccc1C[C@@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1.
What is the InChIKey of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is IQRLKEPHIQOUJU-ZBLYBZFDSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-20-4-2-3-5-22(20)14-21-15-27(35(16-21)28(36)17-34-19-31-18-32-34)29(37)33-24-8-12-26(13-9-24)38-25-10-6-23(30)7-11-25/h2-13,18-19,21,27H,14-17H2,1H3,(H,33,37)/t21-,27+/m1/s1.
What are the key properties of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.62, 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-[(2-methylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45377435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).