N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

C21H19Cl3F6N2O — CID 86631302

IUPACN-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C21H18Cl2F6N2O.ClH/c1-31(18-4-5-30-10-15(18)11-2-3-16(22)17(23)8-11)19(32)12-6-13(20(24,25)26)9-14(7-12)21(27,28)29;/h2-3,6-9,15,18,30H,4-5,10H2,1H3;1H/t15-,18-;/m0./s1
InChIKeyPIFBLQMDKZREAR-NKGQWRHHSA-N
MW535.74 g/mol
LogP6.67
Rot. Bonds3

About N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (PubChem CID 86631302) has the molecular formula C21H19Cl3F6N2O and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
PubChem CID86631302
Molecular FormulaC21H19Cl3F6N2O
Molecular Weight535.74 g/mol
Exact Mass534.05
IUPAC NameN-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C21H18Cl2F6N2O.ClH/c1-31(18-4-5-30-10-15(18)11-2-3-16(22)17(23)8-11)19(32)12-6-13(20(24,25)26)9-14(7-12)21(27,28)29;/h2-3,6-9,15,18,30H,4-5,10H2,1H3;1H/t15-,18-;/m0./s1
InChIKeyPIFBLQMDKZREAR-NKGQWRHHSA-N
XLogP6.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87629571
N-[3-(4-fluorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629375
N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 86631370
4-cyclopropyl-N-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methylbenzamide
CID 68935262
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 87628270
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
N-[3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 68934060
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 86631392
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 87318301
3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
CID 87627608
4-chloro-N-[3-(4-chloro-3-fluorophenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68870525

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (CID 86631302) is N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is PIFBLQMDKZREAR-NKGQWRHHSA-N. The full InChI is InChI=1S/C21H18Cl2F6N2O.ClH/c1-31(18-4-5-30-10-15(18)11-2-3-16(22)17(23)8-11)19(32)12-6-13(20(24,25)26)9-14(7-12)21(27,28)29;/h2-3,6-9,15,18,30H,4-5,10H2,1H3;1H/t15-,18-;/m0./s1.
What are the key properties of N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 535.74 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 86631302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).