3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid

C32H31F6N3O5 — CID 56971378

IUPAC3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H31F6N3O5/c1-18-29(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)46-30(44)41(18)17-25-23(7-9-27(39-25)40-11-3-4-12-40)24-13-19(6-10-28(42)43)5-8-26(24)45-2/h5,7-9,13-16,18,29H,3-4,6,10-12,17H2,1-2H3,(H,42,43)/t18-,29-/m0/s1
InChIKeyWSJLTHUYSMXOEN-YRVHBCJASA-N
MW651.60 g/mol
LogP7.49
Rot. Bonds9

About 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid

3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid (PubChem CID 56971378) has the molecular formula C32H31F6N3O5 and a molecular weight of 651.60 g/mol. Its IUPAC name is 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
PubChem CID56971378
Molecular FormulaC32H31F6N3O5
Molecular Weight651.60 g/mol
Exact Mass651.22
IUPAC Name3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H31F6N3O5/c1-18-29(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)46-30(44)41(18)17-25-23(7-9-27(39-25)40-11-3-4-12-40)24-13-19(6-10-28(42)43)5-8-26(24)45-2/h5,7-9,13-16,18,29H,3-4,6,10-12,17H2,1-2H3,(H,42,43)/t18-,29-/m0/s1
InChIKeyWSJLTHUYSMXOEN-YRVHBCJASA-N
XLogP7.49
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.60
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid (CID 56971378) is 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The InChIKey is WSJLTHUYSMXOEN-YRVHBCJASA-N. The full InChI is InChI=1S/C32H31F6N3O5/c1-18-29(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)46-30(44)41(18)17-25-23(7-9-27(39-25)40-11-3-4-12-40)24-13-19(6-10-28(42)43)5-8-26(24)45-2/h5,7-9,13-16,18,29H,3-4,6,10-12,17H2,1-2H3,(H,42,43)/t18-,29-/m0/s1.
What are the key properties of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 651.60 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 56971378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).