ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate

C33H37F3N2O5 — CID 167292559

IUPACethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(C)C(c2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c2C(F)(F)F)=CC1O
InChIInChI=1S/C33H37F3N2O5/c1-6-43-32(40)27-15-20(2)26(17-28(27)39)31-30(33(34,35)36)21(3)16-29(37-31)38(18-22-7-11-24(41-4)12-8-22)19-23-9-13-25(42-5)14-10-23/h7-14,16-17,20,27-28,39H,6,15,18-19H2,1-5H3
InChIKeyMJDHLALQLSOROH-UHFFFAOYSA-N
MW598.66 g/mol
LogP6.60
Rot. Bonds10

About ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate

ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate (PubChem CID 167292559) has the molecular formula C33H37F3N2O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate
PubChem CID167292559
Molecular FormulaC33H37F3N2O5
Molecular Weight598.66 g/mol
Exact Mass598.27
IUPAC Nameethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(C)C(c2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c2C(F)(F)F)=CC1O
InChIInChI=1S/C33H37F3N2O5/c1-6-43-32(40)27-15-20(2)26(17-28(27)39)31-30(33(34,35)36)21(3)16-29(37-31)38(18-22-7-11-24(41-4)12-8-22)19-23-9-13-25(42-5)14-10-23/h7-14,16-17,20,27-28,39H,6,15,18-19H2,1-5H3
InChIKeyMJDHLALQLSOROH-UHFFFAOYSA-N
XLogP6.60
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate (CID 167292559) is ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC(C)C(c2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c2C(F)(F)F)=CC1O.
What is the InChIKey of ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is MJDHLALQLSOROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O5/c1-6-43-32(40)27-15-20(2)26(17-28(27)39)31-30(33(34,35)36)21(3)16-29(37-31)38(18-22-7-11-24(41-4)12-8-22)19-23-9-13-25(42-5)14-10-23/h7-14,16-17,20,27-28,39H,6,15,18-19H2,1-5H3.
What are the key properties of ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate?
ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 598.66 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 167292559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).