3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide

C29H38F3N3O5 — CID 70846510

IUPAC3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)CCCCC(C)(C)N)CCOC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H38F3N3O5/c1-19(36)21-9-12-24(23(16-21)29(30,31)32)40-22-10-7-20(8-11-22)17-34-26(38)28(14-15-39-18-28)35-25(37)6-4-5-13-27(2,3)33/h7-12,16,19,36H,4-6,13-15,17-18,33H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyBUZZHVVLJWIRQS-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.74
Rot. Bonds12

About 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide

3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 70846510) has the molecular formula C29H38F3N3O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide
PubChem CID70846510
Molecular FormulaC29H38F3N3O5
Molecular Weight565.63 g/mol
Exact Mass565.28
IUPAC Name3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)CCCCC(C)(C)N)CCOC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H38F3N3O5/c1-19(36)21-9-12-24(23(16-21)29(30,31)32)40-22-10-7-20(8-11-22)17-34-26(38)28(14-15-39-18-28)35-25(37)6-4-5-13-27(2,3)33/h7-12,16,19,36H,4-6,13-15,17-18,33H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyBUZZHVVLJWIRQS-UHFFFAOYSA-N
XLogP4.74
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide (CID 70846510) is 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide is CC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)CCCCC(C)(C)N)CCOC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is BUZZHVVLJWIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O5/c1-19(36)21-9-12-24(23(16-21)29(30,31)32)40-22-10-7-20(8-11-22)17-34-26(38)28(14-15-39-18-28)35-25(37)6-4-5-13-27(2,3)33/h7-12,16,19,36H,4-6,13-15,17-18,33H2,1-3H3,(H,34,38)(H,35,37).
What are the key properties of 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide?
3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 4.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-6-methylheptanoyl)amino]-N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 70846510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).