(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

About (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947329) has the molecular formula C35H33F3N2O6S and a molecular weight of 666.72 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23947329
Molecular Formula	C35H33F3N2O6S
Molecular Weight	666.72 g/mol
Exact Mass	666.20
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
SMILES	O=C(NCc1ccccc1C(F)(F)F)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChI	InChI=1S/C35H33F3N2O6S/c36-35(37,38)30-15-8-7-12-27(30)24-39-33(42)34(20-23-47(43,44)29-13-5-2-6-14-29)31(25-10-3-1-4-11-25)46-32(40-34)26-16-18-28(19-17-26)45-22-9-21-41/h1-8,10-19,31,41H,9,20-24H2,(H,39,42)/t31-,34-/m1/s1
InChIKey	FYZTXYRIROHLDM-QIKUIUABSA-N
XLogP	5.90
TPSA	114.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23947329) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccccc1C(F)(F)F)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

What is the InChIKey of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is FYZTXYRIROHLDM-QIKUIUABSA-N. The full InChI is InChI=1S/C35H33F3N2O6S/c36-35(37,38)30-15-8-7-12-27(30)24-39-33(42)34(20-23-47(43,44)29-13-5-2-6-14-29)31(25-10-3-1-4-11-25)46-32(40-34)26-16-18-28(19-17-26)45-22-9-21-41/h1-8,10-19,31,41H,9,20-24H2,(H,39,42)/t31-,34-/m1/s1.

What are the key properties of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 666.72 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).