N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

C16H18F6N2O3 — CID 22851571

IUPACN-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN[C@H](Cc2ccccc2)C1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O.C2HF3O2/c15-14(16,17)13(20)19-11-6-7-18-12(9-11)8-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12,18H,6-9H2,(H,19,20);(H,6,7)/t11?,12-;/m1./s1
InChIKeySVZJUQMWWXRFTJ-ALGPSANZSA-N
MW400.32 g/mol
LogP2.66
Rot. Bonds3

About N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 22851571) has the molecular formula C16H18F6N2O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID22851571
Molecular FormulaC16H18F6N2O3
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC NameN-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN[C@H](Cc2ccccc2)C1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O.C2HF3O2/c15-14(16,17)13(20)19-11-6-7-18-12(9-11)8-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12,18H,6-9H2,(H,19,20);(H,6,7)/t11?,12-;/m1./s1
InChIKeySVZJUQMWWXRFTJ-ALGPSANZSA-N
XLogP2.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535889
(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535891
1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536486
1-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536488
1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536500
1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536502
1-hexyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536504
(R)-1-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)ethanone
CID 53317581
N-[6-(diaminomethylideneamino)hexyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948292
N-[7-(diaminomethylideneamino)heptyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948297
N-[8-(diaminomethylideneamino)octyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948298
N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948299

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (CID 22851571) is N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is O=C(NC1CCN[C@H](Cc2ccccc2)C1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SVZJUQMWWXRFTJ-ALGPSANZSA-N. The full InChI is InChI=1S/C14H17F3N2O.C2HF3O2/c15-14(16,17)13(20)19-11-6-7-18-12(9-11)8-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12,18H,6-9H2,(H,19,20);(H,6,7)/t11?,12-;/m1./s1.
What are the key properties of N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 400.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-benzylpiperidin-4-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22851571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).