N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide

C28H31BrF3N3O3 — CID 68937476

IUPACN-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C28H31BrF3N3O3/c1-18(36)34-11-8-20(9-12-34)27(38)35-13-10-25(24(17-35)19-6-4-3-5-7-19)33(2)26(37)21-14-22(28(30,31)32)16-23(29)15-21/h3-7,14-16,20,24-25H,8-13,17H2,1-2H3
InChIKeyJBSVFESKSVKUEI-UHFFFAOYSA-N
MW594.47 g/mol
LogP5.18
Rot. Bonds4

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 68937476) has the molecular formula C28H31BrF3N3O3 and a molecular weight of 594.47 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID68937476
Molecular FormulaC28H31BrF3N3O3
Molecular Weight594.47 g/mol
Exact Mass593.15
IUPAC NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C28H31BrF3N3O3/c1-18(36)34-11-8-20(9-12-34)27(38)35-13-10-25(24(17-35)19-6-4-3-5-7-19)33(2)26(37)21-14-22(28(30,31)32)16-23(29)15-21/h3-7,14-16,20,24-25H,8-13,17H2,1-2H3
InChIKeyJBSVFESKSVKUEI-UHFFFAOYSA-N
XLogP5.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937477
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
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631371
N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 87628133
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
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
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631318
4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68932762
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 87627369
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 68931769
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (CID 68937476) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is JBSVFESKSVKUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrF3N3O3/c1-18(36)34-11-8-20(9-12-34)27(38)35-13-10-25(24(17-35)19-6-4-3-5-7-19)33(2)26(37)21-14-22(28(30,31)32)16-23(29)15-21/h3-7,14-16,20,24-25H,8-13,17H2,1-2H3.
What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 594.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68937476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).