methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C37H46F5N3O5 — CID 58115780

IUPACmethyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC2CC2)CC1
InChIInChI=1S/C37H46F5N3O5/c1-23-4-6-25(7-5-23)34(46)45(26-8-10-27(11-9-26)49-28-12-13-28)32-15-14-29(19-30(32)35(47)48-2)50-33-31(37(40,41)42)18-24(20-43-33)21-44-17-3-16-36(38,39)22-44/h14-15,18-20,23,25-28H,3-13,16-17,21-22H2,1-2H3
InChIKeyZUXKQNGYLILNLJ-UHFFFAOYSA-N
MW707.78 g/mol
LogP8.56
Rot. Bonds10

About methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 58115780) has the molecular formula C37H46F5N3O5 and a molecular weight of 707.78 g/mol. Its IUPAC name is methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID58115780
Molecular FormulaC37H46F5N3O5
Molecular Weight707.78 g/mol
Exact Mass707.34
IUPAC Namemethyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC2CC2)CC1
InChIInChI=1S/C37H46F5N3O5/c1-23-4-6-25(7-5-23)34(46)45(26-8-10-27(11-9-26)49-28-12-13-28)32-15-14-29(19-30(32)35(47)48-2)50-33-31(37(40,41)42)18-24(20-43-33)21-44-17-3-16-36(38,39)22-44/h14-15,18-20,23,25-28H,3-13,16-17,21-22H2,1-2H3
InChIKeyZUXKQNGYLILNLJ-UHFFFAOYSA-N
XLogP8.56
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 58115780) is methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC2CC2)CC1.
What is the InChIKey of methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is ZUXKQNGYLILNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F5N3O5/c1-23-4-6-25(7-5-23)34(46)45(26-8-10-27(11-9-26)49-28-12-13-28)32-15-14-29(19-30(32)35(47)48-2)50-33-31(37(40,41)42)18-24(20-43-33)21-44-17-3-16-36(38,39)22-44/h14-15,18-20,23,25-28H,3-13,16-17,21-22H2,1-2H3.
What are the key properties of methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 707.78 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58115780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).