4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

C16H21F3N2O3 — CID 151171109

IUPAC4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)CNc1ccc(OC(F)(F)F)cc1CN1C(=O)OCC1C
InChIInChI=1S/C16H21F3N2O3/c1-10(2)7-20-14-5-4-13(24-16(17,18)19)6-12(14)8-21-11(3)9-23-15(21)22/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyNCHGPPYVLNVXNH-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.99
Rot. Bonds6

About 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 151171109) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID151171109
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)CNc1ccc(OC(F)(F)F)cc1CN1C(=O)OCC1C
InChIInChI=1S/C16H21F3N2O3/c1-10(2)7-20-14-5-4-13(24-16(17,18)19)6-12(14)8-21-11(3)9-23-15(21)22/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyNCHGPPYVLNVXNH-UHFFFAOYSA-N
XLogP3.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Aminocarb
CID 16247
benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 70789614
N-(3,5-difluorophenyl)-1-(2-methoxy-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 68365622
US9828339, Example 10
CID 117852025
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473358
benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
CID 11964544
tert-butyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
CID 44409532
US9828339, Example 219
CID 121425538
US10233152, Example 22
CID 129279860
(+/-)-cis-8-Methoxy-2,3,4,4a,5,9b-hexahydro-1h-pyrido[4,3-b]indole-2-carboxylic acid ethyl ester
CID 154732273
Carbamic acid, methyl-, ester with 4'-hydroxy-N-methyl-o-formotoluidide
CID 25073
Formamido matacil
CID 25074

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (CID 151171109) is 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is CC(C)CNc1ccc(OC(F)(F)F)cc1CN1C(=O)OCC1C.
What is the InChIKey of 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is NCHGPPYVLNVXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-10(2)7-20-14-5-4-13(24-16(17,18)19)6-12(14)8-21-11(3)9-23-15(21)22/h4-6,10-11,20H,7-9H2,1-3H3.
What are the key properties of 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 346.35 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(2-methylpropylamino)-5-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 151171109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).