5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C23H24F6N4O2 — CID 123721540

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nccnc1NC1CCCCC1
InChIInChI=1S/C23H24F6N4O2/c1-13-19(14-9-15(22(24,25)26)11-16(10-14)23(27,28)29)35-21(34)33(13)12-18-20(31-8-7-30-18)32-17-5-3-2-4-6-17/h7-11,13,17,19H,2-6,12H2,1H3,(H,31,32)
InChIKeyOMDNHKSLNUKASK-UHFFFAOYSA-N
MW502.46 g/mol
LogP6.34
Rot. Bonds5

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 123721540) has the molecular formula C23H24F6N4O2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID123721540
Molecular FormulaC23H24F6N4O2
Molecular Weight502.46 g/mol
Exact Mass502.18
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nccnc1NC1CCCCC1
InChIInChI=1S/C23H24F6N4O2/c1-13-19(14-9-15(22(24,25)26)11-16(10-14)23(27,28)29)35-21(34)33(13)12-18-20(31-8-7-30-18)32-17-5-3-2-4-6-17/h7-11,13,17,19H,2-6,12H2,1H3,(H,31,32)
InChIKeyOMDNHKSLNUKASK-UHFFFAOYSA-N
XLogP6.34
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 123721540) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nccnc1NC1CCCCC1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is OMDNHKSLNUKASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O2/c1-13-19(14-9-15(22(24,25)26)11-16(10-14)23(27,28)29)35-21(34)33(13)12-18-20(31-8-7-30-18)32-17-5-3-2-4-6-17/h7-11,13,17,19H,2-6,12H2,1H3,(H,31,32).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 502.46 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123721540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).