sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate

C25H21F3NNaO3S — CID 24953976

IUPACsodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCc1sc(C)c(C(=O)NC2(c3ccc(C(=O)[O-])cc3)CC2)c1Cc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C25H22F3NO3S.Na/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32;/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1
InChIKeyWODSMZDZNGFRBG-UHFFFAOYSA-M
MW495.50 g/mol
LogP1.76
Rot. Bonds6

About sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate

sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 24953976) has the molecular formula C25H21F3NNaO3S and a molecular weight of 495.50 g/mol. Its IUPAC name is sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namesodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
PubChem CID24953976
Molecular FormulaC25H21F3NNaO3S
Molecular Weight495.50 g/mol
Exact Mass495.11
IUPAC Namesodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCc1sc(C)c(C(=O)NC2(c3ccc(C(=O)[O-])cc3)CC2)c1Cc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C25H22F3NO3S.Na/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32;/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1
InChIKeyWODSMZDZNGFRBG-UHFFFAOYSA-M
XLogP1.76
TPSA69.23 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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate with MolForge

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Related Compounds

4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid;methanol
CID 143623624
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride
CID 157247325
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
4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid
CID 122019974
2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
CID 45140788
4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 56667574
2-(methylamino)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetamide;hydrochloride
CID 119806409
N-methyl-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 8700304
1-methyl-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]urea
CID 110490845
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810
N-[1-(4-fluorophenyl)cyclobutyl]-4-(trifluoromethyl)benzamide
CID 110445857

Frequently Asked Questions

What is the IUPAC name of sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate (CID 24953976) is sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate is Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)[O-])cc3)CC2)c1Cc1cccc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is WODSMZDZNGFRBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3NO3S.Na/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32;/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1.
What are the key properties of sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate?
sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 495.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 24953976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).