(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C26H27F4N3O4 — CID 51049779

IUPAC(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F4N3O4/c1-37-18-6-2-5-16(13-18)15-31-23(34)21-7-3-11-32(21)25(36)22-8-4-12-33(22)24(35)17-9-10-20(27)19(14-17)26(28,29)30/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,31,34)/t21-,22-/m1/s1
InChIKeyFRRJVZSXJFFAKC-FGZHOGPDSA-N
MW521.51 g/mol
LogP3.77
Rot. Bonds6

About (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 51049779) has the molecular formula C26H27F4N3O4 and a molecular weight of 521.51 g/mol. Its IUPAC name is (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID51049779
Molecular FormulaC26H27F4N3O4
Molecular Weight521.51 g/mol
Exact Mass521.19
IUPAC Name(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F4N3O4/c1-37-18-6-2-5-16(13-18)15-31-23(34)21-7-3-11-32(21)25(36)22-8-4-12-33(22)24(35)17-9-10-20(27)19(14-17)26(28,29)30/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,31,34)/t21-,22-/m1/s1
InChIKeyFRRJVZSXJFFAKC-FGZHOGPDSA-N
XLogP3.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049748
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907
(2R)-1-[(2R)-1-(2-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049738
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
1-(2,2-dimethylpropanoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55780067
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
(2R)-N-benzyl-1-[(2R)-1-(2,4-difluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049721
1-(3-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46757142

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 51049779) is (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FRRJVZSXJFFAKC-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H27F4N3O4/c1-37-18-6-2-5-16(13-18)15-31-23(34)21-7-3-11-32(21)25(36)22-8-4-12-33(22)24(35)17-9-10-20(27)19(14-17)26(28,29)30/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,31,34)/t21-,22-/m1/s1.
What are the key properties of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51049779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).