3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid

C33H35F6N3O5 — CID 123805436

IUPAC3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCCC2)nc1CN1C(=O)OC(C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)C1C
InChIInChI=1S/C33H35F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(45)42(19)18-26-24(8-10-28(40-26)41-12-4-3-5-13-41)25-14-20(7-11-29(43)44)6-9-27(25)46-2/h6,8-10,14-15,17,19,23,30H,3-5,7,11-13,16,18H2,1-2H3,(H,43,44)
InChIKeyJLKSWJHUWOQIBO-UHFFFAOYSA-N
MW667.65 g/mol
LogP7.47
Rot. Bonds9

About 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid

3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid (PubChem CID 123805436) has the molecular formula C33H35F6N3O5 and a molecular weight of 667.65 g/mol. Its IUPAC name is 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
PubChem CID123805436
Molecular FormulaC33H35F6N3O5
Molecular Weight667.65 g/mol
Exact Mass667.25
IUPAC Name3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCCC2)nc1CN1C(=O)OC(C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)C1C
InChIInChI=1S/C33H35F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(45)42(19)18-26-24(8-10-28(40-26)41-12-4-3-5-13-41)25-14-20(7-11-29(43)44)6-9-27(25)46-2/h6,8-10,14-15,17,19,23,30H,3-5,7,11-13,16,18H2,1-2H3,(H,43,44)
InChIKeyJLKSWJHUWOQIBO-UHFFFAOYSA-N
XLogP7.47
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid with MolForge

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Related Compounds

(S)-3-(3-Fluoro-4-methoxy-phenyl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid
CID 11134241
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-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164612029
4-[3-[2-[[(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 164612905
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
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-morpholin-4-ylpyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 72190614
3-{3-[2-({(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]hept-4-yl}methyl)-6-(trifluoromethyl)pyridin-3-yl]-4-methoxyphenyl}propanoic acid
CID 76286133
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propylpyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 24969009
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
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-carboxylic acid
CID 24969976

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid (CID 123805436) is 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCCC2)nc1CN1C(=O)OC(C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)C1C.
What is the InChIKey of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The InChIKey is JLKSWJHUWOQIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(45)42(19)18-26-24(8-10-28(40-26)41-12-4-3-5-13-41)25-14-20(7-11-29(43)44)6-9-27(25)46-2/h6,8-10,14-15,17,19,23,30H,3-5,7,11-13,16,18H2,1-2H3,(H,43,44).
What are the key properties of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 667.65 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 123805436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).