N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

C23H24BrClF3N3O — CID 44548369

IUPACN-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24BrClF3N3O/c24-20-4-3-17(14-21(20)25)29-22(32)15-11-16(23(26,27)28)13-19(12-15)31-9-5-18(6-10-31)30-7-1-2-8-30/h3-4,11-14,18H,1-2,5-10H2,(H,29,32)
InChIKeyBXXQIVVJIYKTQE-UHFFFAOYSA-N
MW530.82 g/mol
LogP6.44
Rot. Bonds4

About N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 44548369) has the molecular formula C23H24BrClF3N3O and a molecular weight of 530.82 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID44548369
Molecular FormulaC23H24BrClF3N3O
Molecular Weight530.82 g/mol
Exact Mass529.07
IUPAC NameN-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24BrClF3N3O/c24-20-4-3-17(14-21(20)25)29-22(32)15-11-16(23(26,27)28)13-19(12-15)31-9-5-18(6-10-31)30-7-1-2-8-30/h3-4,11-14,18H,1-2,5-10H2,(H,29,32)
InChIKeyBXXQIVVJIYKTQE-UHFFFAOYSA-N
XLogP6.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 44548369) is N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(Br)c(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is BXXQIVVJIYKTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClF3N3O/c24-20-4-3-17(14-21(20)25)29-22(32)15-11-16(23(26,27)28)13-19(12-15)31-9-5-18(6-10-31)30-7-1-2-8-30/h3-4,11-14,18H,1-2,5-10H2,(H,29,32).
What are the key properties of N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 530.82 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44548369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).