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

C62H66F10N6O19 — CID 173065247

IUPACbis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris(but-2-enedioic acid);hydrate
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=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/2C25H26F5N3O3.3C4H4O4.H2O/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);1H2
InChIKeyHWWZGTXDEWFOFE-UHFFFAOYSA-N
MW1389.21 g/mol
LogP8.20
Rot. Bonds20

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

bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris(but-2-enedioic acid);hydrate (PubChem CID 173065247) has the molecular formula C62H66F10N6O19 and a molecular weight of 1389.21 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(but-2-enedioic acid);hydrate.

Molecular Properties

Compound Namebis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris(but-2-enedioic acid);hydrate
PubChem CID173065247
Molecular FormulaC62H66F10N6O19
Molecular Weight1389.21 g/mol
Exact Mass1388.42
IUPAC Namebis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris(but-2-enedioic acid);hydrate
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=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/2C25H26F5N3O3.3C4H4O4.H2O/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);1H2
InChIKeyHWWZGTXDEWFOFE-UHFFFAOYSA-N
XLogP8.20
TPSA394.74 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001389.21
LogP ≤ 58.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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(but-2-enedioic acid);hydrate?
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(but-2-enedioic acid);hydrate (CID 173065247) is bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris(but-2-enedioic acid);hydrate.
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(but-2-enedioic acid);hydrate?
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(but-2-enedioic acid);hydrate 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=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=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(but-2-enedioic acid);hydrate?
The InChIKey is HWWZGTXDEWFOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26F5N3O3.3C4H4O4.H2O/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);1H2.
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(but-2-enedioic acid);hydrate?
bis([4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone);tris(but-2-enedioic acid);hydrate has a molecular weight of 1389.21 g/mol, XLogP of 8.20, 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(but-2-enedioic acid);hydrate is sourced from PubChem (CID 173065247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).