7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

C40H36F12N4O8 — CID 158730394

IUPAC7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)O)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C27H25F8N3O4.C13H11F4NO4/c1-41-11-10-38-14-18(22-21(42-27(33,34)35)5-4-20(29)23(22)38)24(39)37-8-6-16(7-9-37)17-12-15(2-3-19(17)28)13-36-25(40)26(30,31)32;1-21-5-4-18-6-7(12(19)20)10-9(22-13(15,16)17)3-2-8(14)11(10)18/h2-5,12,14,16H,6-11,13H2,1H3,(H,36,40);2-3,6H,4-5H2,1H3,(H,19,20)
InChIKeyILAHHUYRVYWNRK-UHFFFAOYSA-N
MW928.72 g/mol
LogP8.69
Rot. Bonds13

About 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 158730394) has the molecular formula C40H36F12N4O8 and a molecular weight of 928.72 g/mol. Its IUPAC name is 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
PubChem CID158730394
Molecular FormulaC40H36F12N4O8
Molecular Weight928.72 g/mol
Exact Mass928.23
IUPAC Name7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)O)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C27H25F8N3O4.C13H11F4NO4/c1-41-11-10-38-14-18(22-21(42-27(33,34)35)5-4-20(29)23(22)38)24(39)37-8-6-16(7-9-37)17-12-15(2-3-19(17)28)13-36-25(40)26(30,31)32;1-21-5-4-18-6-7(12(19)20)10-9(22-13(15,16)17)3-2-8(14)11(10)18/h2-5,12,14,16H,6-11,13H2,1H3,(H,36,40);2-3,6H,4-5H2,1H3,(H,19,20)
InChIKeyILAHHUYRVYWNRK-UHFFFAOYSA-N
XLogP8.69
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.72
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide with MolForge

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Related Compounds

4-[2-Oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848074
[1-[(4-Fluorophenyl)methyl]-4-methoxy-indol-3-yl]-[2-(1-hydroxyvinyl)pyrrolidin-1-yl]methanone
CID 71595668
2-[[1-[(4-Fluorophenyl)methyl]-4-methoxy-indole-3-carbonyl]amino]acetic acid
CID 71595844
6-methoxy-3-[[6-methoxy-1-methyl-7-(2,2,2-trifluoroethylcarbamoyl)indol-3-yl]methyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-7-carboxamide
CID 168270729
6-[(5-carbamoyl-2-fluoro-3-pyridyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
CID 49774174
2-[[1-[(3,5-Dimethylphenyl)methyl]-4-methoxy-indole-3-carbonyl]amino]acetic acid
CID 71595333
[1-[(3,5-Dimethylphenyl)methyl]-4-methoxy-indol-3-yl]-[2-(1-hydroxyvinyl)pyrrolidin-1-yl]methanone
CID 71595693
[4-[5-(Aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid
CID 44631895
[4-(5-aminomethyl-2-fluorophenyl)piperidine-1-yl][7-fluoro-1-(2-methoxyethyl)-4-trifluoromethoxy-1H-indol-3-yl]methanone
CID 44631896
7-Fluoro-1-(2-methoxy-ethyl)-4-trifluoromethoxy-1H-indole-3-carboxylic acid
CID 46175649
2,2,2-Trifluoro-N-(4-fluoro-3-{1-[7-fluoro-1-(2-methoxy-ethyl)-4-trifluoromethoxy-1H-indole-3-carbonyl]-piperidin-4-yl}-benzyl)-acetamide
CID 46175650
[4-[5-(Aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 50923152

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The IUPAC name of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 158730394) is 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)O)c2c(OC(F)(F)F)ccc(F)c21.
What is the InChIKey of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The InChIKey is ILAHHUYRVYWNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F8N3O4.C13H11F4NO4/c1-41-11-10-38-14-18(22-21(42-27(33,34)35)5-4-20(29)23(22)38)24(39)37-8-6-16(7-9-37)17-12-15(2-3-19(17)28)13-36-25(40)26(30,31)32;1-21-5-4-18-6-7(12(19)20)10-9(22-13(15,16)17)3-2-8(14)11(10)18/h2-5,12,14,16H,6-11,13H2,1H3,(H,36,40);2-3,6H,4-5H2,1H3,(H,19,20).
What are the key properties of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 928.72 g/mol, XLogP of 8.69, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 158730394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).