N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride

C27H32Cl2F7N3O — CID 87628947

IUPACN-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
SMILESCc1ccc([C@@H]2CN(C3CCNCC3)CC[C@H]2N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F.Cl.Cl
InChIInChI=1S/C27H30F7N3O.2ClH/c1-16-3-4-17(13-23(16)28)22-15-37(21-5-8-35-9-6-21)10-7-24(22)36(2)25(38)18-11-19(26(29,30)31)14-20(12-18)27(32,33)34;;/h3-4,11-14,21-22,24,35H,5-10,15H2,1-2H3;2*1H/t22-,24+;;/m0../s1
InChIKeyYHQWBITVXQLCNG-PRMRSNQMSA-N
MW618.47 g/mol
LogP6.70
Rot. Bonds4

About N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride

N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride (PubChem CID 87628947) has the molecular formula C27H32Cl2F7N3O and a molecular weight of 618.47 g/mol. Its IUPAC name is N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
PubChem CID87628947
Molecular FormulaC27H32Cl2F7N3O
Molecular Weight618.47 g/mol
Exact Mass617.18
IUPAC NameN-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
SMILESCc1ccc([C@@H]2CN(C3CCNCC3)CC[C@H]2N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F.Cl.Cl
InChIInChI=1S/C27H30F7N3O.2ClH/c1-16-3-4-17(13-23(16)28)22-15-37(21-5-8-35-9-6-21)10-7-24(22)36(2)25(38)18-11-19(26(29,30)31)14-20(12-18)27(32,33)34;;/h3-4,11-14,21-22,24,35H,5-10,15H2,1-2H3;2*1H/t22-,24+;;/m0../s1
InChIKeyYHQWBITVXQLCNG-PRMRSNQMSA-N
XLogP6.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627482
N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87627351
3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
CID 87627608
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631355
3-bromo-N-[3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
CID 87628130
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid
CID 87627544
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
CID 87627661
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68934439
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?
The IUPAC name of N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride (CID 87628947) is N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride.
What is the SMILES notation for N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?
The canonical SMILES for N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride is Cc1ccc([C@@H]2CN(C3CCNCC3)CC[C@H]2N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F.Cl.Cl.
What is the InChIKey of N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?
The InChIKey is YHQWBITVXQLCNG-PRMRSNQMSA-N. The full InChI is InChI=1S/C27H30F7N3O.2ClH/c1-16-3-4-17(13-23(16)28)22-15-37(21-5-8-35-9-6-21)10-7-24(22)36(2)25(38)18-11-19(26(29,30)31)14-20(12-18)27(32,33)34;;/h3-4,11-14,21-22,24,35H,5-10,15H2,1-2H3;2*1H/t22-,24+;;/m0../s1.
What are the key properties of N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?
N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride has a molecular weight of 618.47 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride is sourced from PubChem (CID 87628947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).