2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid

C32H39F6N5O4 — CID 85472131

IUPAC2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H39F6N5O4/c1-3-41(17-21-8-6-20(7-9-21)12-27(44)45)29-25(40-26(16-39-29)42-10-4-5-11-42)18-43-19(2)28(47-30(43)46)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h13-16,19-21,28H,3-12,17-18H2,1-2H3,(H,44,45)/t19-,20?,21?,28-/m0/s1
InChIKeyYYQIAPOLSQLXDS-HTHGICQJSA-N
MW671.68 g/mol
LogP7.30
Rot. Bonds10

About 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid

2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid (PubChem CID 85472131) has the molecular formula C32H39F6N5O4 and a molecular weight of 671.68 g/mol. Its IUPAC name is 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
PubChem CID85472131
Molecular FormulaC32H39F6N5O4
Molecular Weight671.68 g/mol
Exact Mass671.29
IUPAC Name2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H39F6N5O4/c1-3-41(17-21-8-6-20(7-9-21)12-27(44)45)29-25(40-26(16-39-29)42-10-4-5-11-42)18-43-19(2)28(47-30(43)46)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h13-16,19-21,28H,3-12,17-18H2,1-2H3,(H,44,45)/t19-,20?,21?,28-/m0/s1
InChIKeyYYQIAPOLSQLXDS-HTHGICQJSA-N
XLogP7.30
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.68
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 85471737
2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 118882844
2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid
CID 118882836
2-[4-[[[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 74347921
ethyl 2-[4-[[[2-[[(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
CID 91614631
2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid
CID 24895857
2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid
CID 118882838
4-[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]cyclohexane-1-carboxylic acid
CID 118600379
3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 123588514
(4S,5R)-3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944979
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123261791
2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-methylcarbamoyl]cyclohexyl]acetic acid
CID 24896008

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid (CID 85472131) is 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ncc(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 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is YYQIAPOLSQLXDS-HTHGICQJSA-N. The full InChI is InChI=1S/C32H39F6N5O4/c1-3-41(17-21-8-6-20(7-9-21)12-27(44)45)29-25(40-26(16-39-29)42-10-4-5-11-42)18-43-19(2)28(47-30(43)46)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h13-16,19-21,28H,3-12,17-18H2,1-2H3,(H,44,45)/t19-,20?,21?,28-/m0/s1.
What are the key properties of 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?
2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 671.68 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 85472131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).