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]-3-pyridinyl]-4-chlorophenyl]propanoate

C31H28ClF6N3O4 — CID 56968506

IUPACmethyl 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]-3-pyridinyl]-4-chlorophenyl]propanoate
SMILESCOC(=O)CCc1ccc(Cl)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C31H28ClF6N3O4/c1-17-28(19-13-20(30(33,34)35)15-21(14-19)31(36,37)38)45-29(43)41(17)16-25-22(6-8-26(39-25)40-10-3-11-40)23-12-18(4-7-24(23)32)5-9-27(42)44-2/h4,6-8,12-15,17,28H,3,5,9-11,16H2,1-2H3/t17-,28-/m0/s1
InChIKeyPLULTTAOGVONLB-HPGBDJQBSA-N
MW656.02 g/mol
LogP7.84
Rot. Bonds8

About 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]-3-pyridinyl]-4-chlorophenyl]propanoate

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]-3-pyridinyl]-4-chlorophenyl]propanoate (PubChem CID 56968506) has the molecular formula C31H28ClF6N3O4 and a molecular weight of 656.02 g/mol. Its IUPAC name is 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]-3-pyridinyl]-4-chlorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 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]-3-pyridinyl]-4-chlorophenyl]propanoate
PubChem CID56968506
Molecular FormulaC31H28ClF6N3O4
Molecular Weight656.02 g/mol
Exact Mass655.17
IUPAC Namemethyl 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]-3-pyridinyl]-4-chlorophenyl]propanoate
SMILESCOC(=O)CCc1ccc(Cl)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C31H28ClF6N3O4/c1-17-28(19-13-20(30(33,34)35)15-21(14-19)31(36,37)38)45-29(43)41(17)16-25-22(6-8-26(39-25)40-10-3-11-40)23-12-18(4-7-24(23)32)5-9-27(42)44-2/h4,6-8,12-15,17,28H,3,5,9-11,16H2,1-2H3/t17-,28-/m0/s1
InChIKeyPLULTTAOGVONLB-HPGBDJQBSA-N
XLogP7.84
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.02
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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]-3-pyridinyl]-4-chlorophenyl]propanoate 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

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
(4S,5R)-3-{[6-azetidin-1-yl-3-(5-chloro-2-methoxyphenyl)pyridin-2-yl]methyl}-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 56971377
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-chlorophenyl]propanoic acid
CID 56971381
ethyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloropyridin-3-yl]-4-fluorophenyl]cyclohexane-1-carboxylate
CID 57576207
methyl 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloropyridin-3-yl]-4-fluorophenyl]acetate
CID 57576235
methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxycyclohexa-2,4-dien-1-yl]-3-methylbutanoate
CID 68079911
cis-(1R,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxycyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxamide
CID 68080038
4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorocyclohexa-2,4-dien-1-yl]cyclohexane-1-carboxylic acid
CID 68080350
3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxycyclohexa-2,4-dien-1-yl]propanoic acid
CID 68080355
Methyl 3-[3-[6-(azetidin-1-yl)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoate
CID 76452256
3-[[6-(Azetidin-1-yl)-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 76453504
ethyl (trans-4-{[[2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-6-chloropyridin-3-yl](ethyl)amino]methyl}cyclohexyl)acetate
CID 86628760

Frequently Asked Questions

What is the IUPAC name of 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]-3-pyridinyl]-4-chlorophenyl]propanoate?
The IUPAC name of 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]-3-pyridinyl]-4-chlorophenyl]propanoate (CID 56968506) is 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]-3-pyridinyl]-4-chlorophenyl]propanoate.
What is the SMILES notation for 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]-3-pyridinyl]-4-chlorophenyl]propanoate?
The canonical SMILES for 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]-3-pyridinyl]-4-chlorophenyl]propanoate is COC(=O)CCc1ccc(Cl)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of 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]-3-pyridinyl]-4-chlorophenyl]propanoate?
The InChIKey is PLULTTAOGVONLB-HPGBDJQBSA-N. The full InChI is InChI=1S/C31H28ClF6N3O4/c1-17-28(19-13-20(30(33,34)35)15-21(14-19)31(36,37)38)45-29(43)41(17)16-25-22(6-8-26(39-25)40-10-3-11-40)23-12-18(4-7-24(23)32)5-9-27(42)44-2/h4,6-8,12-15,17,28H,3,5,9-11,16H2,1-2H3/t17-,28-/m0/s1.
What are the key properties of 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]-3-pyridinyl]-4-chlorophenyl]propanoate?
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]-3-pyridinyl]-4-chlorophenyl]propanoate has a molecular weight of 656.02 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-pyridinyl]-4-chlorophenyl]propanoate is sourced from PubChem (CID 56968506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).