3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid

C24H20F6N6O4 — CID 57454266

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid
SMILESCCOC(=O)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2ccccc2n1C(=O)O
InChIInChI=1S/C24H20F6N6O4/c1-3-40-20(37)19-17(16-6-4-5-7-18(16)36(19)22(38)39)12-35(21-31-33-34(2)32-21)11-13-8-14(23(25,26)27)10-15(9-13)24(28,29)30/h4-10H,3,11-12H2,1-2H3,(H,38,39)
InChIKeyQEKFCEXTOCTCQY-UHFFFAOYSA-N
MW570.45 g/mol
LogP5.11
Rot. Bonds7

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid (PubChem CID 57454266) has the molecular formula C24H20F6N6O4 and a molecular weight of 570.45 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid
PubChem CID57454266
Molecular FormulaC24H20F6N6O4
Molecular Weight570.45 g/mol
Exact Mass570.15
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid
SMILESCCOC(=O)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2ccccc2n1C(=O)O
InChIInChI=1S/C24H20F6N6O4/c1-3-40-20(37)19-17(16-6-4-5-7-18(16)36(19)22(38)39)12-35(21-31-33-34(2)32-21)11-13-8-14(23(25,26)27)10-15(9-13)24(28,29)30/h4-10H,3,11-12H2,1-2H3,(H,38,39)
InChIKeyQEKFCEXTOCTCQY-UHFFFAOYSA-N
XLogP5.11
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide
CID 87783540
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966457
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 11721268
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
CID 173179314
6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid
CID 59658043
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine
CID 162583578
6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride
CID 87308454
[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol
CID 162554113
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
CID 57486811
(2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol
CID 91326279
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658007
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658026

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid (CID 57454266) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid is CCOC(=O)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2ccccc2n1C(=O)O.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid?
The InChIKey is QEKFCEXTOCTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6O4/c1-3-40-20(37)19-17(16-6-4-5-7-18(16)36(19)22(38)39)12-35(21-31-33-34(2)32-21)11-13-8-14(23(25,26)27)10-15(9-13)24(28,29)30/h4-10H,3,11-12H2,1-2H3,(H,38,39).
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid has a molecular weight of 570.45 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-ethoxycarbonylindole-1-carboxylic acid is sourced from PubChem (CID 57454266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).