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

C22H24Br2F2N2O — CID 10437010

IUPACN-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(F)cc1)C1(F)CCNCC1
InChIInChI=1S/C22H24Br2F2N2O/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
InChIKeyWGPRORNLEWIBMY-UHFFFAOYSA-N
MW530.25 g/mol
LogP5.57
Rot. Bonds6

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

N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (PubChem CID 10437010) has the molecular formula C22H24Br2F2N2O and a molecular weight of 530.25 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
PubChem CID10437010
Molecular FormulaC22H24Br2F2N2O
Molecular Weight530.25 g/mol
Exact Mass528.02
IUPAC NameN-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
SMILESCN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(F)cc1)C1(F)CCNCC1
InChIInChI=1S/C22H24Br2F2N2O/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
InChIKeyWGPRORNLEWIBMY-UHFFFAOYSA-N
XLogP5.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.25
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The IUPAC name of N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (CID 10437010) is N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The canonical SMILES for N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is CN(Cc1cc(Br)cc(Br)c1)C(=O)CC(c1ccc(F)cc1)C1(F)CCNCC1.
What is the InChIKey of N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The InChIKey is WGPRORNLEWIBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2F2N2O/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 N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide has a molecular weight of 530.25 g/mol, XLogP of 5.57, 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-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is sourced from PubChem (CID 10437010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).