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

C28H25ClFN5O3 — CID 46191259

IUPAC(2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)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](Cc2ccccc2Cl)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H25ClFN5O3/c29-25-4-2-1-3-20(25)13-19-14-26(35(15-19)27(36)16-34-18-31-17-32-34)28(37)33-22-7-11-24(12-8-22)38-23-9-5-21(30)6-10-23/h1-12,17-19,26H,13-16H2,(H,33,37)/t19-,26+/m1/s1
InChIKeyYFSAJNDXIVIFSY-BCHFMIIMSA-N
MW533.99 g/mol
LogP4.96
Rot. Bonds8

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

(2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 46191259) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is (2S,4R)-4-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID46191259
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC Name(2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)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](Cc2ccccc2Cl)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H25ClFN5O3/c29-25-4-2-1-3-20(25)13-19-14-26(35(15-19)27(36)16-34-18-31-17-32-34)28(37)33-22-7-11-24(12-8-22)38-23-9-5-21(30)6-10-23/h1-12,17-19,26H,13-16H2,(H,33,37)/t19-,26+/m1/s1
InChIKeyYFSAJNDXIVIFSY-BCHFMIIMSA-N
XLogP4.96
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67379123
(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 56954244
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67010429
N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67378924
[5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68564340
4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67309662
N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 91288627
9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
CID 86659491
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
(2S,4R)-1-[2-(1,2-dihydrotriazol-3-yl)acetyl]-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70897033
N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 163783399
N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 90961892

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 46191259) is (2S,4R)-4-[(2-chlorophenyl)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-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)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](Cc2ccccc2Cl)CN1C(=O)Cn1cncn1.
What is the InChIKey of (2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is YFSAJNDXIVIFSY-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c29-25-4-2-1-3-20(25)13-19-14-26(35(15-19)27(36)16-34-18-31-17-32-34)28(37)33-22-7-11-24(12-8-22)38-23-9-5-21(30)6-10-23/h1-12,17-19,26H,13-16H2,(H,33,37)/t19-,26+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 533.99 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46191259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).