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

C35H46F3N5O7 — CID 67075808

IUPACN-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H45N5O5.C2HF3O2/c1-4-5-7-24(2)38(17-16-34-15-12-26-10-11-29(39)32-33(26)43-23-30(40)36-32)31(41)14-19-42-18-13-25-8-6-9-27(20-25)28-21-35-37(3)22-28;3-2(4,5)1(6)7/h6,8-11,20-22,24,34,39H,4-5,7,12-19,23H2,1-3H3,(H,36,40);(H,6,7)/t24-;/m1./s1
InChIKeyDLEZOPLKDWIVCX-GJFSDDNBSA-N
MW705.78 g/mol
LogP4.95
Rot. Bonds17

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

N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67075808) has the molecular formula C35H46F3N5O7 and a molecular weight of 705.78 g/mol. Its IUPAC name is N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67075808
Molecular FormulaC35H46F3N5O7
Molecular Weight705.78 g/mol
Exact Mass705.33
IUPAC NameN-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H45N5O5.C2HF3O2/c1-4-5-7-24(2)38(17-16-34-15-12-26-10-11-29(39)32-33(26)43-23-30(40)36-32)31(41)14-19-42-18-13-25-8-6-9-27(20-25)28-21-35-37(3)22-28;3-2(4,5)1(6)7/h6,8-11,20-22,24,34,39H,4-5,7,12-19,23H2,1-3H3,(H,36,40);(H,6,7)/t24-;/m1./s1
InChIKeyDLEZOPLKDWIVCX-GJFSDDNBSA-N
XLogP4.95
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.78
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (CID 67075808) is N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is CCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DLEZOPLKDWIVCX-GJFSDDNBSA-N. The full InChI is InChI=1S/C33H45N5O5.C2HF3O2/c1-4-5-7-24(2)38(17-16-34-15-12-26-10-11-29(39)32-33(26)43-23-30(40)36-32)31(41)14-19-42-18-13-25-8-6-9-27(20-25)28-21-35-37(3)22-28;3-2(4,5)1(6)7/h6,8-11,20-22,24,34,39H,4-5,7,12-19,23H2,1-3H3,(H,36,40);(H,6,7)/t24-;/m1./s1.
What are the key properties of N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.78 g/mol, XLogP of 4.95, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67075808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).