(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

C25H32F3N3O4 — CID 14485414

IUPAC(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H32F3N3O4/c1-17(29-15-22(33)16-35-23-13-11-20(12-14-23)30-18(2)32)5-3-4-6-24(34)31-21-9-7-19(8-10-21)25(26,27)28/h7-14,17,22,29,33H,3-6,15-16H2,1-2H3,(H,30,32)(H,31,34)/t17-,22-/m0/s1
InChIKeyWNEIZOXOSDHMKM-JTSKRJEESA-N
MW495.54 g/mol
LogP4.58
Rot. Bonds13

About (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide (PubChem CID 14485414) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide.

Molecular Properties

Compound Name(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
PubChem CID14485414
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H32F3N3O4/c1-17(29-15-22(33)16-35-23-13-11-20(12-14-23)30-18(2)32)5-3-4-6-24(34)31-21-9-7-19(8-10-21)25(26,27)28/h7-14,17,22,29,33H,3-6,15-16H2,1-2H3,(H,30,32)(H,31,34)/t17-,22-/m0/s1
InChIKeyWNEIZOXOSDHMKM-JTSKRJEESA-N
XLogP4.58
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide 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 (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The IUPAC name of (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide (CID 14485414) is (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide.
What is the SMILES notation for (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The canonical SMILES for (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide is CC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The InChIKey is WNEIZOXOSDHMKM-JTSKRJEESA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-17(29-15-22(33)16-35-23-13-11-20(12-14-23)30-18(2)32)5-3-4-6-24(34)31-21-9-7-19(8-10-21)25(26,27)28/h7-14,17,22,29,33H,3-6,15-16H2,1-2H3,(H,30,32)(H,31,34)/t17-,22-/m0/s1.
What are the key properties of (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide has a molecular weight of 495.54 g/mol, XLogP of 4.58, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide is sourced from PubChem (CID 14485414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).