3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide

C25H27BrCl2F3N3O — CID 87627608

IUPAC3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)C1CCN(C2CCNCC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27BrCl2F3N3O/c1-33(24(35)16-10-17(25(29,30)31)13-18(26)11-16)23-6-9-34(19-4-7-32-8-5-19)14-20(23)15-2-3-21(27)22(28)12-15/h2-3,10-13,19-20,23,32H,4-9,14H2,1H3
InChIKeyYFUMHOLKNPNCRW-UHFFFAOYSA-N
MW593.32 g/mol
LogP6.46
Rot. Bonds4

About 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide

3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 87627608) has the molecular formula C25H27BrCl2F3N3O and a molecular weight of 593.32 g/mol. Its IUPAC name is 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID87627608
Molecular FormulaC25H27BrCl2F3N3O
Molecular Weight593.32 g/mol
Exact Mass591.07
IUPAC Name3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)C1CCN(C2CCNCC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27BrCl2F3N3O/c1-33(24(35)16-10-17(25(29,30)31)13-18(26)11-16)23-6-9-34(19-4-7-32-8-5-19)14-20(23)15-2-3-21(27)22(28)12-15/h2-3,10-13,19-20,23,32H,4-9,14H2,1H3
InChIKeyYFUMHOLKNPNCRW-UHFFFAOYSA-N
XLogP6.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.32
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 87627369
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 87628947
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631302
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
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid
CID 87627544
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
N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627482
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (CID 87627608) is 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is CN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)C1CCN(C2CCNCC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is YFUMHOLKNPNCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrCl2F3N3O/c1-33(24(35)16-10-17(25(29,30)31)13-18(26)11-16)23-6-9-34(19-4-7-32-8-5-19)14-20(23)15-2-3-21(27)22(28)12-15/h2-3,10-13,19-20,23,32H,4-9,14H2,1H3.
What are the key properties of 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 593.32 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87627608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).