2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid

C26H22F3NO5S — CID 10164807

IUPAC2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cccs1
InChIInChI=1S/C26H22F3NO5S/c1-35-23(32)19-15-25(24(33)34,14-16-6-3-2-4-7-16)30(21(19)20-8-5-13-36-20)22(31)17-9-11-18(12-10-17)26(27,28)29/h2-13,19,21H,14-15H2,1H3,(H,33,34)
InChIKeyKQSDUEFHBGRPFA-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.21
Rot. Bonds6

About 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid

2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10164807) has the molecular formula C26H22F3NO5S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID10164807
Molecular FormulaC26H22F3NO5S
Molecular Weight517.53 g/mol
Exact Mass517.12
IUPAC Name2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cccs1
InChIInChI=1S/C26H22F3NO5S/c1-35-23(32)19-15-25(24(33)34,14-16-6-3-2-4-7-16)30(21(19)20-8-5-13-36-20)22(31)17-9-11-18(12-10-17)26(27,28)29/h2-13,19,21H,14-15H2,1H3,(H,33,34)
InChIKeyKQSDUEFHBGRPFA-UHFFFAOYSA-N
XLogP5.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 16727650
(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275428
methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate
CID 15441051
2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
CID 22737045
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 10323191
(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10414829
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92654517
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 10165827
methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid
CID 10167628

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 10164807) is 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is COC(=O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cccs1.
What is the InChIKey of 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KQSDUEFHBGRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO5S/c1-35-23(32)19-15-25(24(33)34,14-16-6-3-2-4-7-16)30(21(19)20-8-5-13-36-20)22(31)17-9-11-18(12-10-17)26(27,28)29/h2-13,19,21H,14-15H2,1H3,(H,33,34).
What are the key properties of 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 517.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methoxycarbonyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10164807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).