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

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749035) has the molecular formula C30H31F3N2O7S and a molecular weight of 620.65 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23749035
Molecular Formula	C30H31F3N2O7S
Molecular Weight	620.65 g/mol
Exact Mass	620.18
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
SMILES	C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChI	InChI=1S/C30H31F3N2O7S/c1-21-29(16-19-43(38,39)26-6-3-2-4-7-26,28(37)34-20-22-8-12-25(13-9-22)42-30(31,32)33)35-27(41-21)23-10-14-24(15-11-23)40-18-5-17-36/h2-4,6-15,21,36H,5,16-20H2,1H3,(H,34,37)/t21-,29-/m1/s1
InChIKey	WMSNHYCVVWXUMS-ONOMSOESSA-N
XLogP	4.43
TPSA	123.52 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23749035) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)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-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is WMSNHYCVVWXUMS-ONOMSOESSA-N. The full InChI is InChI=1S/C30H31F3N2O7S/c1-21-29(16-19-43(38,39)26-6-3-2-4-7-26,28(37)34-20-22-8-12-25(13-9-22)42-30(31,32)33)35-27(41-21)23-10-14-24(15-11-23)40-18-5-17-36/h2-4,6-15,21,36H,5,16-20H2,1H3,(H,34,37)/t21-,29-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).