4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C33H39Cl2F4N3O6 — CID 87726963

IUPAC4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H38Cl2FN3O4.C2HF3O2/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;3-2(4,5)1(6)7/h2-7,21,23-24H,1,8-20H2,(H,39,40);(H,6,7)
InChIKeyVCQDSAFPHSDPBG-UHFFFAOYSA-N
MW720.59 g/mol
LogP6.55
Rot. Bonds11

About 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87726963) has the molecular formula C33H39Cl2F4N3O6 and a molecular weight of 720.59 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
PubChem CID87726963
Molecular FormulaC33H39Cl2F4N3O6
Molecular Weight720.59 g/mol
Exact Mass719.22
IUPAC Name4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H38Cl2FN3O4.C2HF3O2/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;3-2(4,5)1(6)7/h2-7,21,23-24H,1,8-20H2,(H,39,40);(H,6,7)
InChIKeyVCQDSAFPHSDPBG-UHFFFAOYSA-N
XLogP6.55
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.59
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 87726963) is 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?
The InChIKey is VCQDSAFPHSDPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2FN3O4.C2HF3O2/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;3-2(4,5)1(6)7/h2-7,21,23-24H,1,8-20H2,(H,39,40);(H,6,7).
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;2,2,2-trifluoroacetic acid?
4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 720.59 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87726963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).