N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide

C22H23Br2Cl2FN2O — CID 10348256

IUPACN-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(Cl)c(Cl)c1)C1(F)CCNCC1
InChIInChI=1S/C22H23Br2Cl2FN2O/c1-29(13-14-8-16(23)11-17(24)9-14)21(30)12-18(22(27)4-6-28-7-5-22)15-2-3-19(25)20(26)10-15/h2-3,8-11,18,28H,4-7,12-13H2,1H3
InChIKeyWEZZDMMPMIPMPI-UHFFFAOYSA-N
MW581.15 g/mol
LogP6.74
Rot. Bonds6

About N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide

N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (PubChem CID 10348256) has the molecular formula C22H23Br2Cl2FN2O and a molecular weight of 581.15 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
PubChem CID10348256
Molecular FormulaC22H23Br2Cl2FN2O
Molecular Weight581.15 g/mol
Exact Mass577.95
IUPAC NameN-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(Cl)c(Cl)c1)C1(F)CCNCC1
InChIInChI=1S/C22H23Br2Cl2FN2O/c1-29(13-14-8-16(23)11-17(24)9-14)21(30)12-18(22(27)4-6-28-7-5-22)15-2-3-19(25)20(26)10-15/h2-3,8-11,18,28H,4-7,12-13H2,1H3
InChIKeyWEZZDMMPMIPMPI-UHFFFAOYSA-N
XLogP6.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.15
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 90666087
N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 10437010
3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 11757196
Tert-butyl 4-[3-[(3,5-dibromophenyl)methyl-methylamino]-1-(3,4-dichlorophenyl)-3-oxopropyl]-4-fluoropiperidine-1-carboxylate
CID 17979254
Tert-butyl 4-[1-(4-chlorophenyl)-3-[(3,5-dibromophenyl)methyl-methylamino]-3-oxopropyl]-4-fluoropiperidine-1-carboxylate
CID 17979256
2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide
CID 23567366
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide
CID 23567644
(2R)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide
CID 24753294
(2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide
CID 24753295
tert-butyl (3R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 57741650
N-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methylamino]ethyl]-2-(2-fluorophenyl)acetamide
CID 68885263
N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 69131711

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The IUPAC name of N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (CID 10348256) is N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The canonical SMILES for N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is CN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(Cl)c(Cl)c1)C1(F)CCNCC1.
What is the InChIKey of N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The InChIKey is WEZZDMMPMIPMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2Cl2FN2O/c1-29(13-14-8-16(23)11-17(24)9-14)21(30)12-18(22(27)4-6-28-7-5-22)15-2-3-19(25)20(26)10-15/h2-3,8-11,18,28H,4-7,12-13H2,1H3.
What are the key properties of N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide has a molecular weight of 581.15 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is sourced from PubChem (CID 10348256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).