3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid

C36H44ClN3O4 — CID 57229301

IUPAC3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(C)C(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)(C(=O)O)C(c2ccccc2Cl)C1(C)C(=O)O
InChIInChI=1S/C36H44ClN3O4/c1-25-35(3,33(41)42)32(29-17-10-11-18-30(29)37)36(34(43)44,26(2)38-25)19-12-20-39-21-23-40(24-22-39)31(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-18,25-26,31-32,38H,12,19-24H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyRVNKPHIPBQUFNP-UHFFFAOYSA-N
MW618.22 g/mol
LogP6.15
Rot. Bonds10

About 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid (PubChem CID 57229301) has the molecular formula C36H44ClN3O4 and a molecular weight of 618.22 g/mol. Its IUPAC name is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
PubChem CID57229301
Molecular FormulaC36H44ClN3O4
Molecular Weight618.22 g/mol
Exact Mass617.30
IUPAC Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(C)C(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)(C(=O)O)C(c2ccccc2Cl)C1(C)C(=O)O
InChIInChI=1S/C36H44ClN3O4/c1-25-35(3,33(41)42)32(29-17-10-11-18-30(29)37)36(34(43)44,26(2)38-25)19-12-20-39-21-23-40(24-22-39)31(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-18,25-26,31-32,38H,12,19-24H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyRVNKPHIPBQUFNP-UHFFFAOYSA-N
XLogP6.15
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid (CID 57229301) is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid is CC1NC(C)C(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)(C(=O)O)C(c2ccccc2Cl)C1(C)C(=O)O.
What is the InChIKey of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
The InChIKey is RVNKPHIPBQUFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN3O4/c1-25-35(3,33(41)42)32(29-17-10-11-18-30(29)37)36(34(43)44,26(2)38-25)19-12-20-39-21-23-40(24-22-39)31(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-18,25-26,31-32,38H,12,19-24H2,1-3H3,(H,41,42)(H,43,44).
What are the key properties of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid has a molecular weight of 618.22 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57229301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).