N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C18H19F9N2O3 — CID 86644328

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18F6N2O.C2HF3O2/c1-14(2-4-23-5-3-14)13(25)24-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22;3-2(4,5)1(6)7/h6-8,23H,2-5,9H2,1H3,(H,24,25);(H,6,7)
InChIKeyNQOMBVJNQASSDL-UHFFFAOYSA-N
MW482.34 g/mol
LogP4.36
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86644328) has the molecular formula C18H19F9N2O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86644328
Molecular FormulaC18H19F9N2O3
Molecular Weight482.34 g/mol
Exact Mass482.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18F6N2O.C2HF3O2/c1-14(2-4-23-5-3-14)13(25)24-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22;3-2(4,5)1(6)7/h6-8,23H,2-5,9H2,1H3,(H,24,25);(H,6,7)
InChIKeyNQOMBVJNQASSDL-UHFFFAOYSA-N
XLogP4.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxamide
CID 107231126
methyl 4-[[(4-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 63122386
N-[[3-(methoxymethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide
CID 63122588
4-(methoxymethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 120617133
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylpyrrolidine-3-carboxamide
CID 63141698
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide
CID 63122936
4-methyl-N-(1,2-oxazol-5-ylmethyl)piperidine-4-carboxamide
CID 106416927
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
CID 58654191
1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 146136335

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 86644328) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NQOMBVJNQASSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O.C2HF3O2/c1-14(2-4-23-5-3-14)13(25)24-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22;3-2(4,5)1(6)7/h6-8,23H,2-5,9H2,1H3,(H,24,25);(H,6,7).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86644328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).