ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate

C31H36ClF6N3O4 — CID 86628760

IUPACethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2ccc(Cl)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1
InChIInChI=1S/C31H36ClF6N3O4/c1-4-40(16-20-8-6-19(7-9-20)12-27(42)44-5-2)25-10-11-26(32)39-24(25)17-41-18(3)28(45-29(41)43)21-13-22(30(33,34)35)15-23(14-21)31(36,37)38/h10-11,13-15,18-20,28H,4-9,12,16-17H2,1-3H3/t18-,19?,20?,28-/m0/s1
InChIKeyNQAWCGCVDNDPKG-NZMFHVLJSA-N
MW664.09 g/mol
LogP8.44
Rot. Bonds10

About ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate

ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate (PubChem CID 86628760) has the molecular formula C31H36ClF6N3O4 and a molecular weight of 664.09 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
PubChem CID86628760
Molecular FormulaC31H36ClF6N3O4
Molecular Weight664.09 g/mol
Exact Mass663.23
IUPAC Nameethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2ccc(Cl)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1
InChIInChI=1S/C31H36ClF6N3O4/c1-4-40(16-20-8-6-19(7-9-20)12-27(42)44-5-2)25-10-11-26(32)39-24(25)17-41-18(3)28(45-29(41)43)21-13-22(30(33,34)35)15-23(14-21)31(36,37)38/h10-11,13-15,18-20,28H,4-9,12,16-17H2,1-3H3/t18-,19?,20?,28-/m0/s1
InChIKeyNQAWCGCVDNDPKG-NZMFHVLJSA-N
XLogP8.44
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.09
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate (CID 86628760) is ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(CN(CC)c2ccc(Cl)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1.
What is the InChIKey of ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The InChIKey is NQAWCGCVDNDPKG-NZMFHVLJSA-N. The full InChI is InChI=1S/C31H36ClF6N3O4/c1-4-40(16-20-8-6-19(7-9-20)12-27(42)44-5-2)25-10-11-26(32)39-24(25)17-41-18(3)28(45-29(41)43)21-13-22(30(33,34)35)15-23(14-21)31(36,37)38/h10-11,13-15,18-20,28H,4-9,12,16-17H2,1-3H3/t18-,19?,20?,28-/m0/s1.
What are the key properties of ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate has a molecular weight of 664.09 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 86628760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).