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

C32H39F6N3O4 — CID 74347921

IUPAC2-[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
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(C)C)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H39F6N3O4/c1-5-40(16-21-8-6-20(7-9-21)12-28(42)43)27-11-10-25(18(2)3)39-26(27)17-41-19(4)29(45-30(41)44)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h10-11,13-15,18-21,29H,5-9,12,16-17H2,1-4H3,(H,42,43)
InChIKeyIVNLRVXPKOMEIX-UHFFFAOYSA-N
MW643.67 g/mol
LogP8.43
Rot. Bonds10

About 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

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 (PubChem CID 74347921) has the molecular formula C32H39F6N3O4 and a molecular weight of 643.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID74347921
Molecular FormulaC32H39F6N3O4
Molecular Weight643.67 g/mol
Exact Mass643.28
IUPAC Name2-[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
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(C)C)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H39F6N3O4/c1-5-40(16-21-8-6-20(7-9-21)12-28(42)43)27-11-10-25(18(2)3)39-26(27)17-41-19(4)29(45-30(41)44)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h10-11,13-15,18-21,29H,5-9,12,16-17H2,1-4H3,(H,42,43)
InChIKeyIVNLRVXPKOMEIX-UHFFFAOYSA-N
XLogP8.43
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[[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
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-[[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-[[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-[[[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-[[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
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 74376301
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 24969976
4-[3-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 143505564
ethyl 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]acetate
CID 24896232
2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid
CID 123231657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(C)C)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 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?
The InChIKey is IVNLRVXPKOMEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F6N3O4/c1-5-40(16-21-8-6-20(7-9-21)12-28(42)43)27-11-10-25(18(2)3)39-26(27)17-41-19(4)29(45-30(41)44)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h10-11,13-15,18-21,29H,5-9,12,16-17H2,1-4H3,(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 643.67 g/mol, XLogP of 8.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74347921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).