2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide

C16H21F3N2O2 — CID 122135677

IUPAC2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C(=O)NCC1CCCO1)N(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H21F3N2O2/c1-10(16(22)20-8-12-4-3-5-23-12)21(2)9-11-6-13(17)15(19)14(18)7-11/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyIYRJYKLIOORTGW-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.22
Rot. Bonds6

About 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide

2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 122135677) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID122135677
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C(=O)NCC1CCCO1)N(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H21F3N2O2/c1-10(16(22)20-8-12-4-3-5-23-12)21(2)9-11-6-13(17)15(19)14(18)7-11/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyIYRJYKLIOORTGW-UHFFFAOYSA-N
XLogP2.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97213864
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(oxolan-2-ylmethyl)propanamide
CID 71867396
(2R)-2-[methyl-[(2S)-2-phenylpropyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 129432264
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 133213494
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
(2S)-2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 61145996
2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 24697469
2,6-difluoro-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747399
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747404
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 7473261
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124720005
2-[methyl-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 128967137

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide (CID 122135677) is 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide is CC(C(=O)NCC1CCCO1)N(C)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is IYRJYKLIOORTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10(16(22)20-8-12-4-3-5-23-12)21(2)9-11-6-13(17)15(19)14(18)7-11/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,20,22).
What are the key properties of 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 330.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 122135677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).