3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid

C27H26F3N3O3 — CID 145094202

IUPAC3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid
SMILESCC(NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC21CC1)C1=CC=C(C(=O)O)NC1
InChIInChI=1S/C27H26F3N3O3/c1-16(18-7-10-22(25(35)36)31-13-18)32-24(34)20-3-2-4-21-23(20)33(15-26(21)11-12-26)14-17-5-8-19(9-6-17)27(28,29)30/h2-10,16,31H,11-15H2,1H3,(H,32,34)(H,35,36)
InChIKeyUWGXEXNHKYMXFT-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.37
Rot. Bonds6

About 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid

3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid (PubChem CID 145094202) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid
PubChem CID145094202
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC Name3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid
SMILESCC(NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC21CC1)C1=CC=C(C(=O)O)NC1
InChIInChI=1S/C27H26F3N3O3/c1-16(18-7-10-22(25(35)36)31-13-18)32-24(34)20-3-2-4-21-23(20)33(15-26(21)11-12-26)14-17-5-8-19(9-6-17)27(28,29)30/h2-10,16,31H,11-15H2,1H3,(H,32,34)(H,35,36)
InChIKeyUWGXEXNHKYMXFT-UHFFFAOYSA-N
XLogP4.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
CID 121383722
1-[(4-fluorophenyl)methyl]-N-[1-[4-(hydroxymethyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
CID 145094186
4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 121383640
methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
CID 121383721
4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903619
2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 134459884
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
N-propan-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 155975106
2,3-dichloro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 37354874
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid?
The IUPAC name of 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid (CID 145094202) is 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid.
What is the SMILES notation for 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid?
The canonical SMILES for 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid is CC(NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC21CC1)C1=CC=C(C(=O)O)NC1.
What is the InChIKey of 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid?
The InChIKey is UWGXEXNHKYMXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-16(18-7-10-22(25(35)36)31-13-18)32-24(34)20-3-2-4-21-23(20)33(15-26(21)11-12-26)14-17-5-8-19(9-6-17)27(28,29)30/h2-10,16,31H,11-15H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid?
3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid has a molecular weight of 497.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 145094202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).