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

C33H42F3N7O7 — CID 67076285

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCn1nnnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H41N7O5.C2HF3O2/c1-37-31(34-35-36-37)24-7-5-6-22(20-24)13-18-42-19-14-28(41)38(25-8-3-2-4-9-25)17-16-32-15-12-23-10-11-26(39)29-30(23)43-21-27(40)33-29;3-2(4,5)1(6)7/h5-7,10-11,20,25,32,39H,2-4,8-9,12-19,21H2,1H3,(H,33,40);(H,6,7)
InChIKeyLORKWDZAOAFAEF-UHFFFAOYSA-N
MW705.74 g/mol
LogP3.49
Rot. Bonds14

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

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67076285) has the molecular formula C33H42F3N7O7 and a molecular weight of 705.74 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67076285
Molecular FormulaC33H42F3N7O7
Molecular Weight705.74 g/mol
Exact Mass705.31
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCn1nnnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H41N7O5.C2HF3O2/c1-37-31(34-35-36-37)24-7-5-6-22(20-24)13-18-42-19-14-28(41)38(25-8-3-2-4-9-25)17-16-32-15-12-23-10-11-26(39)29-30(23)43-21-27(40)33-29;3-2(4,5)1(6)7/h5-7,10-11,20,25,32,39H,2-4,8-9,12-19,21H2,1H3,(H,33,40);(H,6,7)
InChIKeyLORKWDZAOAFAEF-UHFFFAOYSA-N
XLogP3.49
TPSA181.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (CID 67076285) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is Cn1nnnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LORKWDZAOAFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5.C2HF3O2/c1-37-31(34-35-36-37)24-7-5-6-22(20-24)13-18-42-19-14-28(41)38(25-8-3-2-4-9-25)17-16-32-15-12-23-10-11-26(39)29-30(23)43-21-27(40)33-29;3-2(4,5)1(6)7/h5-7,10-11,20,25,32,39H,2-4,8-9,12-19,21H2,1H3,(H,33,40);(H,6,7).
What are the key properties of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.74 g/mol, XLogP of 3.49, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67076285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).