(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C27H22F3NO6 — CID 5275421

IUPAC(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@](Cc2ccc(O)cc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H22F3NO6/c28-27(29,30)19-10-8-18(9-11-19)23(33)31-22(17-4-2-1-3-5-17)21(24(34)35)15-26(31,25(36)37)14-16-6-12-20(32)13-7-16/h1-13,21-22,32H,14-15H2,(H,34,35)(H,36,37)/t21-,22-,26-/m0/s1
InChIKeyUPICKRPJCCEVFP-MCEYFSPLSA-N
MW513.47 g/mol
LogP4.77
Rot. Bonds6

About (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275421) has the molecular formula C27H22F3NO6 and a molecular weight of 513.47 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275421
Molecular FormulaC27H22F3NO6
Molecular Weight513.47 g/mol
Exact Mass513.14
IUPAC Name(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@](Cc2ccc(O)cc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H22F3NO6/c28-27(29,30)19-10-8-18(9-11-19)23(33)31-22(17-4-2-1-3-5-17)21(24(34)35)15-26(31,25(36)37)14-16-6-12-20(32)13-7-16/h1-13,21-22,32H,14-15H2,(H,34,35)(H,36,37)/t21-,22-,26-/m0/s1
InChIKeyUPICKRPJCCEVFP-MCEYFSPLSA-N
XLogP4.77
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275421) is (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is O=C(O)[C@H]1C[C@@](Cc2ccc(O)cc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is UPICKRPJCCEVFP-MCEYFSPLSA-N. The full InChI is InChI=1S/C27H22F3NO6/c28-27(29,30)19-10-8-18(9-11-19)23(33)31-22(17-4-2-1-3-5-17)21(24(34)35)15-26(31,25(36)37)14-16-6-12-20(32)13-7-16/h1-13,21-22,32H,14-15H2,(H,34,35)(H,36,37)/t21-,22-,26-/m0/s1.
What are the key properties of (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 513.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).