N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide

C19H21F6NO3 — CID 134881147

IUPACN-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H]([C@H]([C@@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H21F6NO3/c1-4-13(18(20,21)22)15(14-11-28-17(2,3)29-14)26(16(27)19(23,24)25)10-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14-,15+/m0/s1
InChIKeyNDAOAVDHPCSOFF-SOUVJXGZSA-N
MW425.37 g/mol
LogP4.46
Rot. Bonds6

About N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide (PubChem CID 134881147) has the molecular formula C19H21F6NO3 and a molecular weight of 425.37 g/mol. Its IUPAC name is N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
PubChem CID134881147
Molecular FormulaC19H21F6NO3
Molecular Weight425.37 g/mol
Exact Mass425.14
IUPAC NameN-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H]([C@H]([C@@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H21F6NO3/c1-4-13(18(20,21)22)15(14-11-28-17(2,3)29-14)26(16(27)19(23,24)25)10-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14-,15+/m0/s1
InChIKeyNDAOAVDHPCSOFF-SOUVJXGZSA-N
XLogP4.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11023403
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
5-(N-benzyl)amino-5-deoxy-1,2-O-isopropylidene-3-O-methyl-a-D-xylo-furanosyl)-(R,S)-2,3,3,3-tetrafluoropropanamide
CID 139178093
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3E)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)pent-3-enamide
CID 50963101
N-[(2S,4S)-2-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11654483
(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 57305783
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59098999
N-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide
CID 67332460
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341510
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide (CID 134881147) is N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide is C=C[C@@H]([C@H]([C@@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is NDAOAVDHPCSOFF-SOUVJXGZSA-N. The full InChI is InChI=1S/C19H21F6NO3/c1-4-13(18(20,21)22)15(14-11-28-17(2,3)29-14)26(16(27)19(23,24)25)10-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14-,15+/m0/s1.
What are the key properties of N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide?
N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 425.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134881147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).