5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one

C29H28F3N3O5 — CID 139388160

IUPAC5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1c([C@@H](O)CN(CCCC(F)(F)F)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C29H28F3N3O5/c1-17-20(6-7-21-22(17)16-39-27(21)37)25(36)15-35(11-3-10-29(30,31)32)14-18-4-8-23(33-13-18)19-5-9-26-24(12-19)34(2)28(38)40-26/h4-9,12-13,25,36H,3,10-11,14-16H2,1-2H3/t25-/m0/s1
InChIKeyCNEANDPVCJTYMB-VWLOTQADSA-N
MW555.55 g/mol
LogP5.05
Rot. Bonds9

About 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one

5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 139388160) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID139388160
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Name5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1c([C@@H](O)CN(CCCC(F)(F)F)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C29H28F3N3O5/c1-17-20(6-7-21-22(17)16-39-27(21)37)25(36)15-35(11-3-10-29(30,31)32)14-18-4-8-23(33-13-18)19-5-9-26-24(12-19)34(2)28(38)40-26/h4-9,12-13,25,36H,3,10-11,14-16H2,1-2H3/t25-/m0/s1
InChIKeyCNEANDPVCJTYMB-VWLOTQADSA-N
XLogP5.05
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526197
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526466
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 89531307
8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one
CID 121314009
4-[8-[[5-Ethoxy-4-methyl-2-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68092930
4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 164613042
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164618157
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164619706
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164626502
4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)pyridin-3-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526107
4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 89522199
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 89524024

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one (CID 139388160) is 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one is Cc1c([C@@H](O)CN(CCCC(F)(F)F)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)nc2)ccc2c1COC2=O.
What is the InChIKey of 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is CNEANDPVCJTYMB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-17-20(6-7-21-22(17)16-39-27(21)37)25(36)15-35(11-3-10-29(30,31)32)14-18-4-8-23(33-13-18)19-5-9-26-24(12-19)34(2)28(38)40-26/h4-9,12-13,25,36H,3,10-11,14-16H2,1-2H3/t25-/m0/s1.
What are the key properties of 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one?
5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 555.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-(4,4,4-trifluorobutyl)amino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 139388160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).