[1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

C33H42Cl2FN3O4 — CID 18539131

IUPAC[1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H42Cl2FN3O4/c1-23(40)43-33(2,3)32(42)38-19-13-26(14-20-38)31(41)39(28-9-10-29(34)30(35)22-28)16-4-15-37-17-11-25(12-18-37)21-24-5-7-27(36)8-6-24/h5-10,22,25-26H,4,11-21H2,1-3H3
InChIKeyRGQSABNOOMFHPI-UHFFFAOYSA-N
MW634.62 g/mol
LogP6.39
Rot. Bonds10

About [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 18539131) has the molecular formula C33H42Cl2FN3O4 and a molecular weight of 634.62 g/mol. Its IUPAC name is [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID18539131
Molecular FormulaC33H42Cl2FN3O4
Molecular Weight634.62 g/mol
Exact Mass633.25
IUPAC Name[1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H42Cl2FN3O4/c1-23(40)43-33(2,3)32(42)38-19-13-26(14-20-38)31(41)39(28-9-10-29(34)30(35)22-28)16-4-15-37-17-11-25(12-18-37)21-24-5-7-27(36)8-6-24/h5-10,22,25-26H,4,11-21H2,1-3H3
InChIKeyRGQSABNOOMFHPI-UHFFFAOYSA-N
XLogP6.39
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 18539131) is [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is RGQSABNOOMFHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2FN3O4/c1-23(40)43-33(2,3)32(42)38-19-13-26(14-20-38)31(41)39(28-9-10-29(34)30(35)22-28)16-4-15-37-17-11-25(12-18-37)21-24-5-7-27(36)8-6-24/h5-10,22,25-26H,4,11-21H2,1-3H3.
What are the key properties of [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 634.62 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 18539131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).