3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C30H29ClFNO4S — CID 23732130

IUPAC3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C30H29ClFNO4S/c1-30(29(36)37)25(18-9-13-21(31)14-10-18)24(27(34)23-8-5-17-38-23)26(19-11-15-22(32)16-12-19)33(30)28(35)20-6-3-2-4-7-20/h5,8-17,20,24-26H,2-4,6-7H2,1H3,(H,36,37)
InChIKeyVPWQTTVWDTWCKH-UHFFFAOYSA-N
MW554.08 g/mol
LogP7.13
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23732130) has the molecular formula C30H29ClFNO4S and a molecular weight of 554.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23732130
Molecular FormulaC30H29ClFNO4S
Molecular Weight554.08 g/mol
Exact Mass553.15
IUPAC Name3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C30H29ClFNO4S/c1-30(29(36)37)25(18-9-13-21(31)14-10-18)24(27(34)23-8-5-17-38-23)26(19-11-15-22(32)16-12-19)33(30)28(35)20-6-3-2-4-7-20/h5,8-17,20,24-26H,2-4,6-7H2,1H3,(H,36,37)
InChIKeyVPWQTTVWDTWCKH-UHFFFAOYSA-N
XLogP7.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.08
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275435
(2S,4S,5R)-1-(4-chlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275431
(2S,5R)-5-(2-chlorophenyl)-1-(4-(thiophen-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67256056
(2S,5R)-5-(2-chlorophenyl)-1-(4-(2-methylthiophen-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257113
(2S)-2-[[4-(4-chloro-3-fluoro-phenyl)-2-thienyl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid
CID 16077539
Phenylalanine, N-[[4-(4-chloro-3-fluorophenyl)-2-thienyl]methyl]-N-(2,4-dichlorobenzoyl)-
CID 16077543
Phenylalanine, N-(2,4-dichlorobenzoyl)-N-[[4-(3-fluorophenyl)-2-thienyl]methyl]-
CID 16077548
(2S)-2-[[3-(4-chloro-3-fluoro-phenyl)-2-thienyl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid
CID 16077596
(2S)-2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)-2-thienyl]methyl]amino]-3-phenyl-propanoic acid
CID 16077601
Phenylalanine, N-(2,4-dichlorobenzoyl)-N-[[3-(4-fluorophenyl)-2-thienyl]methyl]-
CID 16077623
2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic Acid
CID 10300774
2-[(2,4-Dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490098

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23732130) is 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)C1CCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VPWQTTVWDTWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFNO4S/c1-30(29(36)37)25(18-9-13-21(31)14-10-18)24(27(34)23-8-5-17-38-23)26(19-11-15-22(32)16-12-19)33(30)28(35)20-6-3-2-4-7-20/h5,8-17,20,24-26H,2-4,6-7H2,1H3,(H,36,37).
What are the key properties of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 554.08 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23732130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).