methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate

C31H39F3N2O5 — CID 58970033

IUPACmethyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(CN3CCOCC3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C31H39F3N2O5/c1-20(2)36(29(37)23-8-5-21(3)6-9-23)27-11-10-24(18-25(27)30(38)39-4)41-28-12-7-22(17-26(28)31(32,33)34)19-35-13-15-40-16-14-35/h7,10-12,17-18,20-21,23H,5-6,8-9,13-16,19H2,1-4H3
InChIKeyLJQAAJIAACNUSV-UHFFFAOYSA-N
MW576.66 g/mol
LogP6.68
Rot. Bonds8

About methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate

methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate (PubChem CID 58970033) has the molecular formula C31H39F3N2O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate
PubChem CID58970033
Molecular FormulaC31H39F3N2O5
Molecular Weight576.66 g/mol
Exact Mass576.28
IUPAC Namemethyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(CN3CCOCC3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C31H39F3N2O5/c1-20(2)36(29(37)23-8-5-21(3)6-9-23)27-11-10-24(18-25(27)30(38)39-4)41-28-12-7-22(17-26(28)31(32,33)34)19-35-13-15-40-16-14-35/h7,10-12,17-18,20-21,23H,5-6,8-9,13-16,19H2,1-4H3
InChIKeyLJQAAJIAACNUSV-UHFFFAOYSA-N
XLogP6.68
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate (CID 58970033) is methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(CN3CCOCC3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is LJQAAJIAACNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O5/c1-20(2)36(29(37)23-8-5-21(3)6-9-23)27-11-10-24(18-25(27)30(38)39-4)41-28-12-7-22(17-26(28)31(32,33)34)19-35-13-15-40-16-14-35/h7,10-12,17-18,20-21,23H,5-6,8-9,13-16,19H2,1-4H3.
What are the key properties of methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?
methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 576.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 58970033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).