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

C22H24Br2ClFN2O — CID 11757196

IUPAC3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(Cl)cc1)C1(F)CCNCC1
InChIInChI=1S/C22H24Br2ClFN2O/c1-28(14-15-10-17(23)12-18(24)11-15)21(29)13-20(16-2-4-19(25)5-3-16)22(26)6-8-27-9-7-22/h2-5,10-12,20,27H,6-9,13-14H2,1H3
InChIKeyICXZQVDUXUITNI-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.09
Rot. Bonds6

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

3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (PubChem CID 11757196) has the molecular formula C22H24Br2ClFN2O and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
PubChem CID11757196
Molecular FormulaC22H24Br2ClFN2O
Molecular Weight546.71 g/mol
Exact Mass543.99
IUPAC Name3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(Cl)cc1)C1(F)CCNCC1
InChIInChI=1S/C22H24Br2ClFN2O/c1-28(14-15-10-17(23)12-18(24)11-15)21(29)13-20(16-2-4-19(25)5-3-16)22(26)6-8-27-9-7-22/h2-5,10-12,20,27H,6-9,13-14H2,1H3
InChIKeyICXZQVDUXUITNI-UHFFFAOYSA-N
XLogP6.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (CID 11757196) is 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is CN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(Cl)cc1)C1(F)CCNCC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The InChIKey is ICXZQVDUXUITNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2ClFN2O/c1-28(14-15-10-17(23)12-18(24)11-15)21(29)13-20(16-2-4-19(25)5-3-16)22(26)6-8-27-9-7-22/h2-5,10-12,20,27H,6-9,13-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide has a molecular weight of 546.71 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is sourced from PubChem (CID 11757196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).