sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate

C25H21F3NNaO3S — CID 175647729

IUPACsodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate
SMILESCc1sc(C)c(/C([O-])=N/C2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C25H22F3NO3S.Na/c1-14-20(13-16-3-7-19(8-4-16)25(26,27)28)21(15(2)33-14)22(30)29-24(11-12-24)18-9-5-17(6-10-18)23(31)32;/h3-10H,11-13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1
InChIKeyRQRUUNKVGDVBFV-UHFFFAOYSA-M
MW495.50 g/mol
LogP2.47
Rot. Bonds6

About sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate

sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate (PubChem CID 175647729) has the molecular formula C25H21F3NNaO3S and a molecular weight of 495.50 g/mol. Its IUPAC name is sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate.

Molecular Properties

Compound Namesodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate
PubChem CID175647729
Molecular FormulaC25H21F3NNaO3S
Molecular Weight495.50 g/mol
Exact Mass495.11
IUPAC Namesodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate
SMILESCc1sc(C)c(/C([O-])=N/C2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C25H22F3NO3S.Na/c1-14-20(13-16-3-7-19(8-4-16)25(26,27)28)21(15(2)33-14)22(30)29-24(11-12-24)18-9-5-17(6-10-18)23(31)32;/h3-10H,11-13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1
InChIKeyRQRUUNKVGDVBFV-UHFFFAOYSA-M
XLogP2.47
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride
CID 157247325
4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid;methanol
CID 143623624
sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
CID 24953976
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 44626390
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
(2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 43339470
4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 45141385
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 158758183
[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188050
N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 159068487
4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
CID 19980713
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876

Frequently Asked Questions

What is the IUPAC name of sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate?
The IUPAC name of sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate (CID 175647729) is sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate.
What is the SMILES notation for sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate?
The canonical SMILES for sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate is Cc1sc(C)c(/C([O-])=N/C2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate?
The InChIKey is RQRUUNKVGDVBFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3NO3S.Na/c1-14-20(13-16-3-7-19(8-4-16)25(26,27)28)21(15(2)33-14)22(30)29-24(11-12-24)18-9-5-17(6-10-18)23(31)32;/h3-10H,11-13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1.
What are the key properties of sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate?
sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate has a molecular weight of 495.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate is sourced from PubChem (CID 175647729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).