N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide

C22H23Br2Cl2FN2O — CID 69131711

IUPACN-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cccc(Br)c1Br)C(=O)CC(c1ccc(Cl)c(Cl)c1)C1(F)CCNCC1
InChIInChI=1S/C22H23Br2Cl2FN2O/c1-29(13-15-3-2-4-17(23)21(15)24)20(30)12-16(22(27)7-9-28-10-8-22)14-5-6-18(25)19(26)11-14/h2-6,11,16,28H,7-10,12-13H2,1H3
InChIKeyWGNKEWAWJRBEMP-UHFFFAOYSA-N
MW581.15 g/mol
LogP6.74
Rot. Bonds6

About N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide

N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (PubChem CID 69131711) has the molecular formula C22H23Br2Cl2FN2O and a molecular weight of 581.15 g/mol. Its IUPAC name is N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
PubChem CID69131711
Molecular FormulaC22H23Br2Cl2FN2O
Molecular Weight581.15 g/mol
Exact Mass577.95
IUPAC NameN-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cccc(Br)c1Br)C(=O)CC(c1ccc(Cl)c(Cl)c1)C1(F)CCNCC1
InChIInChI=1S/C22H23Br2Cl2FN2O/c1-29(13-15-3-2-4-17(23)21(15)24)20(30)12-16(22(27)7-9-28-10-8-22)14-5-6-18(25)19(26)11-14/h2-6,11,16,28H,7-10,12-13H2,1H3
InChIKeyWGNKEWAWJRBEMP-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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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The IUPAC name of N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (CID 69131711) is N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The canonical SMILES for N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is CN(Cc1cccc(Br)c1Br)C(=O)CC(c1ccc(Cl)c(Cl)c1)C1(F)CCNCC1.
What is the InChIKey of N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The InChIKey is WGNKEWAWJRBEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2Cl2FN2O/c1-29(13-15-3-2-4-17(23)21(15)24)20(30)12-16(22(27)7-9-28-10-8-22)14-5-6-18(25)19(26)11-14/h2-6,11,16,28H,7-10,12-13H2,1H3.
What are the key properties of N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
N-[(2,3-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-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is sourced from PubChem (CID 69131711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).