methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate

C31H29F6N3O5 — CID 56968509

IUPACmethyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)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/C31H29F6N3O5/c1-17-28(19-13-20(30(32,33)34)15-21(14-19)31(35,36)37)45-29(42)40(17)16-24-22(6-8-26(38-24)39-9-4-10-39)23-11-18(12-27(41)44-3)5-7-25(23)43-2/h5-8,11,13-15,17,28H,4,9-10,12,16H2,1-3H3/t17-,28-/m0/s1
InChIKeyNCPRJWNDCDWYTM-HPGBDJQBSA-N
MW637.58 g/mol
LogP6.80
Rot. Bonds8

About methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate

methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate (PubChem CID 56968509) has the molecular formula C31H29F6N3O5 and a molecular weight of 637.58 g/mol. Its IUPAC name is methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate
PubChem CID56968509
Molecular FormulaC31H29F6N3O5
Molecular Weight637.58 g/mol
Exact Mass637.20
IUPAC Namemethyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)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/C31H29F6N3O5/c1-17-28(19-13-20(30(32,33)34)15-21(14-19)31(35,36)37)45-29(42)40(17)16-24-22(6-8-26(38-24)39-9-4-10-39)23-11-18(12-27(41)44-3)5-7-25(23)43-2/h5-8,11,13-15,17,28H,4,9-10,12,16H2,1-3H3/t17-,28-/m0/s1
InChIKeyNCPRJWNDCDWYTM-HPGBDJQBSA-N
XLogP6.80
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate with MolForge

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Related Compounds

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CID 71526014
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CID 71526104
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CID 72191220
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CID 118030752
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CID 118030755
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CID 118030757
CID 118030757

Frequently Asked Questions

What is the IUPAC name of methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate (CID 56968509) is methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate is COC(=O)Cc1ccc(OC)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 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]-3-pyridinyl]-4-methoxyphenyl]acetate?
The InChIKey is NCPRJWNDCDWYTM-HPGBDJQBSA-N. The full InChI is InChI=1S/C31H29F6N3O5/c1-17-28(19-13-20(30(32,33)34)15-21(14-19)31(35,36)37)45-29(42)40(17)16-24-22(6-8-26(38-24)39-9-4-10-39)23-11-18(12-27(41)44-3)5-7-25(23)43-2/h5-8,11,13-15,17,28H,4,9-10,12,16H2,1-3H3/t17-,28-/m0/s1.
What are the key properties of methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate?
methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate has a molecular weight of 637.58 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-3-pyridinyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 56968509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).