1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

C25H29F3N2O3 — CID 69165235

IUPAC1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CC1(C(N)=O)CCC(NC)CC1
InChIInChI=1S/C25H29F3N2O3/c1-3-33-21-9-8-18(16-4-6-17(7-5-16)22(31)25(26,27)28)14-19(21)15-24(23(29)32)12-10-20(30-2)11-13-24/h4-9,14,20,30H,3,10-13,15H2,1-2H3,(H2,29,32)
InChIKeyGQWVMFPDLSVVDS-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.67
Rot. Bonds8

About 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (PubChem CID 69165235) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
PubChem CID69165235
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CC1(C(N)=O)CCC(NC)CC1
InChIInChI=1S/C25H29F3N2O3/c1-3-33-21-9-8-18(16-4-6-17(7-5-16)22(31)25(26,27)28)14-19(21)15-24(23(29)32)12-10-20(30-2)11-13-24/h4-9,14,20,30H,3,10-13,15H2,1-2H3,(H2,29,32)
InChIKeyGQWVMFPDLSVVDS-UHFFFAOYSA-N
XLogP4.67
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (CID 69165235) is 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is CCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CC1(C(N)=O)CCC(NC)CC1.
What is the InChIKey of 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The InChIKey is GQWVMFPDLSVVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-3-33-21-9-8-18(16-4-6-17(7-5-16)22(31)25(26,27)28)14-19(21)15-24(23(29)32)12-10-20(30-2)11-13-24/h4-9,14,20,30H,3,10-13,15H2,1-2H3,(H2,29,32).
What are the key properties of 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 69165235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).