ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

C35H35F6N3O5 — CID 56968507

IUPACethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)cc21
InChIInChI=1S/C35H35F6N3O5/c1-4-48-31(45)15-21-7-6-20-14-29(47-3)27(17-26(20)21)25-8-9-30(43-10-5-11-43)42-28(25)18-44-19(2)32(49-33(44)46)22-12-23(34(36,37)38)16-24(13-22)35(39,40)41/h8-9,12-14,16-17,19,21,32H,4-7,10-11,15,18H2,1-3H3/t19-,21?,32-/m0/s1
InChIKeySJHSOUGFLYLCDE-NRROTRGZSA-N
MW691.67 g/mol
LogP8.07
Rot. Bonds9

About ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 56968507) has the molecular formula C35H35F6N3O5 and a molecular weight of 691.67 g/mol. Its IUPAC name is ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID56968507
Molecular FormulaC35H35F6N3O5
Molecular Weight691.67 g/mol
Exact Mass691.25
IUPAC Nameethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)cc21
InChIInChI=1S/C35H35F6N3O5/c1-4-48-31(45)15-21-7-6-20-14-29(47-3)27(17-26(20)21)25-8-9-30(43-10-5-11-43)42-28(25)18-44-19(2)32(49-33(44)46)22-12-23(34(36,37)38)16-24(13-22)35(39,40)41/h8-9,12-14,16-17,19,21,32H,4-7,10-11,15,18H2,1-3H3/t19-,21?,32-/m0/s1
InChIKeySJHSOUGFLYLCDE-NRROTRGZSA-N
XLogP8.07
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[2-[(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-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525835
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyridin-2-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525922
3'-[2-{(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl}-6-(dimethylamino)-5-(propan-2-yl)pyridin-3-yl]-4'-methoxy-2-methylbiphenyl-4-carboxylic acid
CID 71526640
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526014
tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3,5-dimethylbenzoate
CID 118030752
tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3-fluoroazetidin-1-yl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoate
CID 118030755
tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoate
CID 118030757
methyl 3'-[2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-6-isopropylpyridin-3-yl]-4'-methoxy-2-methylbiphenyl-4-carboxylate
CID 24969975
methyl 3-{3-[6-azetidin-1-yl-2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)pyridin-3-yl]-4-methoxyphenyl}propanoate
CID 56968291
methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridin-3-yl]-4-methoxyphenyl]propanoate
CID 56968292
ethyl (1R,2R)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyridin-3-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 56968293
ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyridin-3-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 56968294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (CID 56968507) is ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)cc21.
What is the InChIKey of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is SJHSOUGFLYLCDE-NRROTRGZSA-N. The full InChI is InChI=1S/C35H35F6N3O5/c1-4-48-31(45)15-21-7-6-20-14-29(47-3)27(17-26(20)21)25-8-9-30(43-10-5-11-43)42-28(25)18-44-19(2)32(49-33(44)46)22-12-23(34(36,37)38)16-24(13-22)35(39,40)41/h8-9,12-14,16-17,19,21,32H,4-7,10-11,15,18H2,1-3H3/t19-,21?,32-/m0/s1.
What are the key properties of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 691.67 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 56968507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).