4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid

C31H38Cl2FN3O4 — CID 87726964

IUPAC4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H38Cl2FN3O4/c32-27-7-6-26(21-28(27)33)37(31(41)24-12-18-36(19-13-24)29(38)8-9-30(39)40)15-1-14-35-16-10-23(11-17-35)20-22-2-4-25(34)5-3-22/h2-7,21,23-24H,1,8-20H2,(H,39,40)
InChIKeyDXMVETQURAZPGE-UHFFFAOYSA-N
MW606.57 g/mol
LogP5.91
Rot. Bonds11

About 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid

4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 87726964) has the molecular formula C31H38Cl2FN3O4 and a molecular weight of 606.57 g/mol. Its IUPAC name is 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID87726964
Molecular FormulaC31H38Cl2FN3O4
Molecular Weight606.57 g/mol
Exact Mass605.22
IUPAC Name4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H38Cl2FN3O4/c32-27-7-6-26(21-28(27)33)37(31(41)24-12-18-36(19-13-24)29(38)8-9-30(39)40)15-1-14-35-16-10-23(11-17-35)20-22-2-4-25(34)5-3-22/h2-7,21,23-24H,1,8-20H2,(H,39,40)
InChIKeyDXMVETQURAZPGE-UHFFFAOYSA-N
XLogP5.91
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide
CID 3013684
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013689
1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-anilino)propyl]-N-ethyl-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 76310165
N-(3,4-Dichlorophenyl)-N-{3-[4-(4-fluorobenzyl)piperidin-1-yl]propyl}-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 514996
1-Acetyl-N-(3-chlorophenyl)-N-{3-[4-(4-fluorobenzyl)-1-piperidinyl]propyl}-4-piperidinecarboxamide
CID 3013681
1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]-1-piperidyl]butyl]piperidine-4-carboxamide
CID 3013691
1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]ethyl]piperidine-4-carboxamide
CID 3013692
N-[3-(4-Benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 514987
1-Benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 515013
1-acetyl-N-[3-(4-benzyl-1-piperidyl)propyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 3013683
4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid
CID 504933
N-(3,4-Dichloro-phenyl)-N-[3-(2,4-difluoro-phenyl)-allyl]-2-oxo-succinamic acid
CID 6478531

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid (CID 87726964) is 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DXMVETQURAZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2FN3O4/c32-27-7-6-26(21-28(27)33)37(31(41)24-12-18-36(19-13-24)29(38)8-9-30(39)40)15-1-14-35-16-10-23(11-17-35)20-22-2-4-25(34)5-3-22/h2-7,21,23-24H,1,8-20H2,(H,39,40).
What are the key properties of 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 606.57 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 87726964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).