bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate

C62H68F10N6O20 — CID 131729815

IUPACbis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.O.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C25H26F5N3O3.3C4H4O4.2H2O/c2*1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26;3*5-3(6)1-2-4(7)8;;/h2*2-5,12,14,16H,6-11,13,31H2,1H3;3*1-2H,(H,5,6)(H,7,8);2*1H2/b;;3*2-1+;;
InChIKeyOTVWRCOYZQSACW-PPOFBRMZSA-N
MW1407.23 g/mol
LogP7.37
Rot. Bonds20

About bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate

bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate (PubChem CID 131729815) has the molecular formula C62H68F10N6O20 and a molecular weight of 1407.23 g/mol. Its IUPAC name is bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate.

Molecular Properties

Compound Namebis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate
PubChem CID131729815
Molecular FormulaC62H68F10N6O20
Molecular Weight1407.23 g/mol
Exact Mass1406.43
IUPAC Namebis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.O.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C25H26F5N3O3.3C4H4O4.2H2O/c2*1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26;3*5-3(6)1-2-4(7)8;;/h2*2-5,12,14,16H,6-11,13,31H2,1H3;3*1-2H,(H,5,6)(H,7,8);2*1H2/b;;3*2-1+;;
InChIKeyOTVWRCOYZQSACW-PPOFBRMZSA-N
XLogP7.37
TPSA426.24 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.23
LogP ≤ 57.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate with MolForge

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Related Compounds

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
2-[[1-[(3,5-Dimethylphenyl)methyl]-4-methoxy-indole-3-carbonyl]amino]acetic acid
CID 71595333
[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
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
[4-[5-(Aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone
CID 50923153
[4-[5-(Aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 50925367
[4-[5-(Aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone
CID 50925368
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 53245740
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone
CID 53245741

Frequently Asked Questions

What is the IUPAC name of bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate?
The IUPAC name of bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate (CID 131729815) is bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate.
What is the SMILES notation for bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate?
The canonical SMILES for bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.O.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate?
The InChIKey is OTVWRCOYZQSACW-PPOFBRMZSA-N. The full InChI is InChI=1S/2C25H26F5N3O3.3C4H4O4.2H2O/c2*1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26;3*5-3(6)1-2-4(7)8;;/h2*2-5,12,14,16H,6-11,13,31H2,1H3;3*1-2H,(H,5,6)(H,7,8);2*1H2/b;;3*2-1+;;.
What are the key properties of bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate?
bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate has a molecular weight of 1407.23 g/mol, XLogP of 7.37, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris((E)-but-2-enedioic acid);dihydrate is sourced from PubChem (CID 131729815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).