2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid

C26H20F4N4O4 — CID 175888326

IUPAC2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc21
InChIInChI=1S/C26H20F4N4O4/c27-17-7-10-22-20(11-17)21(33-25(38)32-18-8-5-16(6-9-18)26(28,29)30)14-34(22)24(37)19-4-2-1-3-15(19)12-31-13-23(35)36/h1-11,14,31H,12-13H2,(H,35,36)(H2,32,33,38)
InChIKeyLRLQFTWGXNGOAQ-UHFFFAOYSA-N
MW528.46 g/mol
LogP5.31
Rot. Bonds7

About 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid

2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid (PubChem CID 175888326) has the molecular formula C26H20F4N4O4 and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
PubChem CID175888326
Molecular FormulaC26H20F4N4O4
Molecular Weight528.46 g/mol
Exact Mass528.14
IUPAC Name2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc21
InChIInChI=1S/C26H20F4N4O4/c27-17-7-10-22-20(11-17)21(33-25(38)32-18-8-5-16(6-9-18)26(28,29)30)14-34(22)24(37)19-4-2-1-3-15(19)12-31-13-23(35)36/h1-11,14,31H,12-13H2,(H,35,36)(H2,32,33,38)
InChIKeyLRLQFTWGXNGOAQ-UHFFFAOYSA-N
XLogP5.31
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid with MolForge

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Related Compounds

[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289
2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175407809
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175407791
[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
CID 175407682
(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
CID 175407732
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
2-[(2-fluorophenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108997575
2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
CID 175407691
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid (CID 175888326) is 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid is O=C(O)CNCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc21.
What is the InChIKey of 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
The InChIKey is LRLQFTWGXNGOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O4/c27-17-7-10-22-20(11-17)21(33-25(38)32-18-8-5-16(6-9-18)26(28,29)30)14-34(22)24(37)19-4-2-1-3-15(19)12-31-13-23(35)36/h1-11,14,31H,12-13H2,(H,35,36)(H2,32,33,38).
What are the key properties of 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid has a molecular weight of 528.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 175888326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).