1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide

C21H23BrFN3O2 — CID 53117323

IUPAC1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C21H23BrFN3O2/c1-21(19(27)24-13-15-6-8-17(23)9-7-15)10-3-11-26(14-21)20(28)25-18-5-2-4-16(22)12-18/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyROEHGRYBALVCDT-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.54
Rot. Bonds4

About 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide

1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide (PubChem CID 53117323) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
PubChem CID53117323
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C21H23BrFN3O2/c1-21(19(27)24-13-15-6-8-17(23)9-7-15)10-3-11-26(14-21)20(28)25-18-5-2-4-16(22)12-18/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyROEHGRYBALVCDT-UHFFFAOYSA-N
XLogP4.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide (CID 53117323) is 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide is CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)Nc2cccc(Br)c2)C1.
What is the InChIKey of 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The InChIKey is ROEHGRYBALVCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c1-21(19(27)24-13-15-6-8-17(23)9-7-15)10-3-11-26(14-21)20(28)25-18-5-2-4-16(22)12-18/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide has a molecular weight of 448.34 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 53117323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).