N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde

C31H38F5N3O6 — CID 159084677

IUPACN-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3ccc(F)c(F)c3)C3CCCCC3)ccc(O)c2N1.O=CC(F)(F)F
InChIInChI=1S/C29H37F2N3O5.C2HF3O/c30-23-8-6-20(18-24(23)31)11-16-38-17-12-27(37)34(22-4-2-1-3-5-22)15-14-32-13-10-21-7-9-25(35)28-29(21)39-19-26(36)33-28;3-2(4,5)1-6/h6-9,18,22,32,35H,1-5,10-17,19H2,(H,33,36);1H
InChIKeyKBHKWSGQSDPECE-UHFFFAOYSA-N
MW643.65 g/mol
LogP4.69
Rot. Bonds13

About N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde

N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159084677) has the molecular formula C31H38F5N3O6 and a molecular weight of 643.65 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde
PubChem CID159084677
Molecular FormulaC31H38F5N3O6
Molecular Weight643.65 g/mol
Exact Mass643.27
IUPAC NameN-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3ccc(F)c(F)c3)C3CCCCC3)ccc(O)c2N1.O=CC(F)(F)F
InChIInChI=1S/C29H37F2N3O5.C2HF3O/c30-23-8-6-20(18-24(23)31)11-16-38-17-12-27(37)34(22-4-2-1-3-5-22)15-14-32-13-10-21-7-9-25(35)28-29(21)39-19-26(36)33-28;3-2(4,5)1-6/h6-9,18,22,32,35H,1-5,10-17,19H2,(H,33,36);1H
InChIKeyKBHKWSGQSDPECE-UHFFFAOYSA-N
XLogP4.69
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.65
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde (CID 159084677) is N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde is O=C1COc2c(CCNCCN(C(=O)CCOCCc3ccc(F)c(F)c3)C3CCCCC3)ccc(O)c2N1.O=CC(F)(F)F.
What is the InChIKey of N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is KBHKWSGQSDPECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O5.C2HF3O/c30-23-8-6-20(18-24(23)31)11-16-38-17-12-27(37)34(22-4-2-1-3-5-22)15-14-32-13-10-21-7-9-25(35)28-29(21)39-19-26(36)33-28;3-2(4,5)1-6/h6-9,18,22,32,35H,1-5,10-17,19H2,(H,33,36);1H.
What are the key properties of N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde?
N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 643.65 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159084677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).