3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide

C21H30F3N3O2 — CID 146653737

IUPAC3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(N)C1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H30F3N3O2/c1-26(2)20(28)27-12-11-18(25)19(27)13-29-15-9-7-14(8-10-15)16-5-3-4-6-17(16)21(22,23)24/h3-6,14-15,18-19H,7-13,25H2,1-2H3
InChIKeyVYNFAZQXNGPOPQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.83
Rot. Bonds4

About 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide

3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide (PubChem CID 146653737) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide
PubChem CID146653737
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(N)C1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H30F3N3O2/c1-26(2)20(28)27-12-11-18(25)19(27)13-29-15-9-7-14(8-10-15)16-5-3-4-6-17(16)21(22,23)24/h3-6,14-15,18-19H,7-13,25H2,1-2H3
InChIKeyVYNFAZQXNGPOPQ-UHFFFAOYSA-N
XLogP3.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 130310104
N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 147487381
methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 154622578
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine
CID 155780620
[(2R,3S)-3-amino-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854133
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
N,N-dimethyl-1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167551776
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
1-[(2R,3S)-3-amino-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-1-yl]ethanone
CID 166854328
3-amino-N-ethyl-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166854020

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide (CID 146653737) is 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide is CN(C)C(=O)N1CCC(N)C1COC1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide?
The InChIKey is VYNFAZQXNGPOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c1-26(2)20(28)27-12-11-18(25)19(27)13-29-15-9-7-14(8-10-15)16-5-3-4-6-17(16)21(22,23)24/h3-6,14-15,18-19H,7-13,25H2,1-2H3.
What are the key properties of 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide?
3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146653737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).