benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate

C40H44F3N7O4 — CID 123999220

IUPACbenzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate
SMILESC/C(=N\c1cc2ccc(C3=CCNCC3)cc2nc1C(=O)Nc1cnccc1N1CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C1)OCc1ccccc1
InChIInChI=1S/C40H44F3N7O4/c1-25(53-24-26-8-6-5-7-9-26)46-33-19-29-11-10-28(27-12-15-44-16-13-27)18-32(29)48-36(33)37(51)49-34-21-45-17-14-35(34)50-22-30(40(41,42)43)20-31(23-50)47-38(52)54-39(2,3)4/h5-12,14,17-19,21,30-31,44H,13,15-16,20,22-24H2,1-4H3,(H,47,52)(H,49,51)/b46-25+
InChIKeyKXTOHFMAFRWXRE-NQOISIGVSA-N
MW743.83 g/mol
LogP7.81
Rot. Bonds8

About benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate

benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate (PubChem CID 123999220) has the molecular formula C40H44F3N7O4 and a molecular weight of 743.83 g/mol. Its IUPAC name is benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate
PubChem CID123999220
Molecular FormulaC40H44F3N7O4
Molecular Weight743.83 g/mol
Exact Mass743.34
IUPAC Namebenzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate
SMILESC/C(=N\c1cc2ccc(C3=CCNCC3)cc2nc1C(=O)Nc1cnccc1N1CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C1)OCc1ccccc1
InChIInChI=1S/C40H44F3N7O4/c1-25(53-24-26-8-6-5-7-9-26)46-33-19-29-11-10-28(27-12-15-44-16-13-27)18-32(29)48-36(33)37(51)49-34-21-45-17-14-35(34)50-22-30(40(41,42)43)20-31(23-50)47-38(52)54-39(2,3)4/h5-12,14,17-19,21,30-31,44H,13,15-16,20,22-24H2,1-4H3,(H,47,52)(H,49,51)/b46-25+
InChIKeyKXTOHFMAFRWXRE-NQOISIGVSA-N
XLogP7.81
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.83
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate?
The IUPAC name of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate (CID 123999220) is benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate.
What is the SMILES notation for benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate?
The canonical SMILES for benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate is C/C(=N\c1cc2ccc(C3=CCNCC3)cc2nc1C(=O)Nc1cnccc1N1CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate?
The InChIKey is KXTOHFMAFRWXRE-NQOISIGVSA-N. The full InChI is InChI=1S/C40H44F3N7O4/c1-25(53-24-26-8-6-5-7-9-26)46-33-19-29-11-10-28(27-12-15-44-16-13-27)18-32(29)48-36(33)37(51)49-34-21-45-17-14-35(34)50-22-30(40(41,42)43)20-31(23-50)47-38(52)54-39(2,3)4/h5-12,14,17-19,21,30-31,44H,13,15-16,20,22-24H2,1-4H3,(H,47,52)(H,49,51)/b46-25+.
What are the key properties of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate?
benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate has a molecular weight of 743.83 g/mol, XLogP of 7.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]ethanimidate is sourced from PubChem (CID 123999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).