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

C32H40F3N7O7 — CID 67076124

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4nn[nH]n4)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C30H39N7O5.C2HF3O2/c38-25-10-9-22(29-28(25)32-26(39)20-42-29)11-14-31-15-16-37(24-7-2-1-3-8-24)27(40)13-18-41-17-12-21-5-4-6-23(19-21)30-33-35-36-34-30;3-2(4,5)1(6)7/h4-6,9-10,19,24,31,38H,1-3,7-8,11-18,20H2,(H,32,39)(H,33,34,35,36);(H,6,7)
InChIKeyKFAYIZHPAPNHPY-UHFFFAOYSA-N
MW691.71 g/mol
LogP3.48
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67076124) has the molecular formula C32H40F3N7O7 and a molecular weight of 691.71 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-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67076124
Molecular FormulaC32H40F3N7O7
Molecular Weight691.71 g/mol
Exact Mass691.29
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4nn[nH]n4)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C30H39N7O5.C2HF3O2/c38-25-10-9-22(29-28(25)32-26(39)20-42-29)11-14-31-15-16-37(24-7-2-1-3-8-24)27(40)13-18-41-17-12-21-5-4-6-23(19-21)30-33-35-36-34-30;3-2(4,5)1(6)7/h4-6,9-10,19,24,31,38H,1-3,7-8,11-18,20H2,(H,32,39)(H,33,34,35,36);(H,6,7)
InChIKeyKFAYIZHPAPNHPY-UHFFFAOYSA-N
XLogP3.48
TPSA191.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.71
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (CID 67076124) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(2H-tetrazol-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-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4nn[nH]n4)c3)C3CCCCC3)ccc(O)c2N1.
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-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KFAYIZHPAPNHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O5.C2HF3O2/c38-25-10-9-22(29-28(25)32-26(39)20-42-29)11-14-31-15-16-37(24-7-2-1-3-8-24)27(40)13-18-41-17-12-21-5-4-6-23(19-21)30-33-35-36-34-30;3-2(4,5)1(6)7/h4-6,9-10,19,24,31,38H,1-3,7-8,11-18,20H2,(H,32,39)(H,33,34,35,36);(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-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 691.71 g/mol, XLogP of 3.48, 14 rotatable bonds, 5 hydrogen bond donors, and 10 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-(2H-tetrazol-5-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67076124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).