(4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C24H28F3N3O2 — CID 158003063

IUPAC(4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3nccnc3CC3CCCCC3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O2/c1-15-10-18(13-19(11-15)24(25,26)27)22-16(2)30(23(31)32-22)14-21-20(28-8-9-29-21)12-17-6-4-3-5-7-17/h8-11,13,16-17,22H,3-7,12,14H2,1-2H3/t16-,22-/m0/s1
InChIKeyKGMKUSDOOHRYLU-AOMKIAJQSA-N
MW447.50 g/mol
LogP6.01
Rot. Bonds5

About (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 158003063) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID158003063
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3nccnc3CC3CCCCC3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O2/c1-15-10-18(13-19(11-15)24(25,26)27)22-16(2)30(23(31)32-22)14-21-20(28-8-9-29-21)12-17-6-4-3-5-7-17/h8-11,13,16-17,22H,3-7,12,14H2,1-2H3/t16-,22-/m0/s1
InChIKeyKGMKUSDOOHRYLU-AOMKIAJQSA-N
XLogP6.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 158003063) is (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3nccnc3CC3CCCCC3)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is KGMKUSDOOHRYLU-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-15-10-18(13-19(11-15)24(25,26)27)22-16(2)30(23(31)32-22)14-21-20(28-8-9-29-21)12-17-6-4-3-5-7-17/h8-11,13,16-17,22H,3-7,12,14H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 447.50 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158003063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).