N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide

C22H22F6N2O — CID 86631370

IUPACN-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc([C@@H]2CNCC[C@H]2N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22F6N2O/c1-13-3-5-14(6-4-13)18-12-29-8-7-19(18)30(2)20(31)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h3-6,9-11,18-19,29H,7-8,12H2,1-2H3/t18-,19+/m0/s1
InChIKeySNEXTCHBXNHARU-RBUKOAKNSA-N
MW444.42 g/mol
LogP5.25
Rot. Bonds3

About N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide

N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86631370) has the molecular formula C22H22F6N2O and a molecular weight of 444.42 g/mol. Its IUPAC name is N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID86631370
Molecular FormulaC22H22F6N2O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC NameN-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc([C@@H]2CNCC[C@H]2N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22F6N2O/c1-13-3-5-14(6-4-13)18-12-29-8-7-19(18)30(2)20(31)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h3-6,9-11,18-19,29H,7-8,12H2,1-2H3/t18-,19+/m0/s1
InChIKeySNEXTCHBXNHARU-RBUKOAKNSA-N
XLogP5.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(4-fluorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629375
3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 87628270
N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631302
3-bromo-N-[3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
CID 87628130
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677
N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87629571
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318265
N-methyl-N-piperidin-4-yl-3,5-bis(trifluoromethyl)benzamide
CID 119442576
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 87628947
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
CID 58990699
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide (CID 86631370) is N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc([C@@H]2CNCC[C@H]2N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is SNEXTCHBXNHARU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22F6N2O/c1-13-3-5-14(6-4-13)18-12-29-8-7-19(18)30(2)20(31)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h3-6,9-11,18-19,29H,7-8,12H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide?
N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 444.42 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86631370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).