ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

C29H39F3N2O4 — CID 143518797

IUPACethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC.COC(=O)c1cc(Oc2ccc(CN)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C27H33F3N2O4.C2H6/c1-16(2)32(25(33)19-8-5-17(3)6-9-19)23-11-10-20(14-21(23)26(34)35-4)36-24-12-7-18(15-31)13-22(24)27(28,29)30;1-2/h7,10-14,16-17,19H,5-6,8-9,15,31H2,1-4H3;1-2H3
InChIKeyAZJFDPMWVYBQNQ-UHFFFAOYSA-N
MW536.64 g/mol
LogP7.34
Rot. Bonds7

About ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (PubChem CID 143518797) has the molecular formula C29H39F3N2O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Nameethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
PubChem CID143518797
Molecular FormulaC29H39F3N2O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Nameethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC.COC(=O)c1cc(Oc2ccc(CN)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C27H33F3N2O4.C2H6/c1-16(2)32(25(33)19-8-5-17(3)6-9-19)23-11-10-20(14-21(23)26(34)35-4)36-24-12-7-18(15-31)13-22(24)27(28,29)30;1-2/h7,10-14,16-17,19H,5-6,8-9,15,31H2,1-4H3;1-2H3
InChIKeyAZJFDPMWVYBQNQ-UHFFFAOYSA-N
XLogP7.34
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The IUPAC name of ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (CID 143518797) is ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The canonical SMILES for ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is CC.COC(=O)c1cc(Oc2ccc(CN)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The InChIKey is AZJFDPMWVYBQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4.C2H6/c1-16(2)32(25(33)19-8-5-17(3)6-9-19)23-11-10-20(14-21(23)26(34)35-4)36-24-12-7-18(15-31)13-22(24)27(28,29)30;1-2/h7,10-14,16-17,19H,5-6,8-9,15,31H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate has a molecular weight of 536.64 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 143518797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).