(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H29F6N5O3 — CID 85472273

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1noc(C)c1-c1cnc(NC2CCCCC2)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C28H29F6N5O3/c1-14-23(16(3)42-38-14)21-12-35-25(36-20-7-5-4-6-8-20)22(37-21)13-39-15(2)24(41-26(39)40)17-9-18(27(29,30)31)11-19(10-17)28(32,33)34/h9-12,15,20,24H,4-8,13H2,1-3H3,(H,35,36)/t15-,24-/m0/s1
InChIKeyISMGNDSMYAQDGK-OWJWWREXSA-N
MW597.56 g/mol
LogP7.61
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 85472273) has the molecular formula C28H29F6N5O3 and a molecular weight of 597.56 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID85472273
Molecular FormulaC28H29F6N5O3
Molecular Weight597.56 g/mol
Exact Mass597.22
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1noc(C)c1-c1cnc(NC2CCCCC2)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C28H29F6N5O3/c1-14-23(16(3)42-38-14)21-12-35-25(36-20-7-5-4-6-8-20)22(37-21)13-39-15(2)24(41-26(39)40)17-9-18(27(29,30)31)11-19(10-17)28(32,33)34/h9-12,15,20,24H,4-8,13H2,1-3H3,(H,35,36)/t15-,24-/m0/s1
InChIKeyISMGNDSMYAQDGK-OWJWWREXSA-N
XLogP7.61
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 85472273) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is Cc1noc(C)c1-c1cnc(NC2CCCCC2)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is ISMGNDSMYAQDGK-OWJWWREXSA-N. The full InChI is InChI=1S/C28H29F6N5O3/c1-14-23(16(3)42-38-14)21-12-35-25(36-20-7-5-4-6-8-20)22(37-21)13-39-15(2)24(41-26(39)40)17-9-18(27(29,30)31)11-19(10-17)28(32,33)34/h9-12,15,20,24H,4-8,13H2,1-3H3,(H,35,36)/t15-,24-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 597.56 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 85472273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).