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

C29H27F2N5O3 — CID 45377154

IUPAC(2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cc(F)ccc1C[C@@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1
InChIInChI=1S/C29H27F2N5O3/c1-19-12-23(31)3-2-21(19)13-20-14-27(36(15-20)28(37)16-35-18-32-17-33-35)29(38)34-24-6-10-26(11-7-24)39-25-8-4-22(30)5-9-25/h2-12,17-18,20,27H,13-16H2,1H3,(H,34,38)/t20-,27+/m1/s1
InChIKeyNBJZHISBXZYOOC-HRFSGMKKSA-N
MW531.56 g/mol
LogP4.76
Rot. Bonds8

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

(2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 45377154) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID45377154
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC Name(2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cc(F)ccc1C[C@@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1
InChIInChI=1S/C29H27F2N5O3/c1-19-12-23(31)3-2-21(19)13-20-14-27(36(15-20)28(37)16-35-18-32-17-33-35)29(38)34-24-6-10-26(11-7-24)39-25-8-4-22(30)5-9-25/h2-12,17-18,20,27H,13-16H2,1H3,(H,34,38)/t20-,27+/m1/s1
InChIKeyNBJZHISBXZYOOC-HRFSGMKKSA-N
XLogP4.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 45377154) is (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cc(F)ccc1C[C@@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1.
What is the InChIKey of (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is NBJZHISBXZYOOC-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-19-12-23(31)3-2-21(19)13-20-14-27(36(15-20)28(37)16-35-18-32-17-33-35)29(38)34-24-6-10-26(11-7-24)39-25-8-4-22(30)5-9-25/h2-12,17-18,20,27H,13-16H2,1H3,(H,34,38)/t20-,27+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45377154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).