[1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate

C25H27Cl2FN2O4 — CID 86698892

IUPAC[1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate
SMILESCC(=O)CNCC(CN(C)C(=O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1)OC(C)=O
InChIInChI=1S/C25H27Cl2FN2O4/c1-15(31)12-29-13-19(34-16(2)32)14-30(3)24(33)25(8-9-25)18-5-6-20(23(28)11-18)17-4-7-21(26)22(27)10-17/h4-7,10-11,19,29H,8-9,12-14H2,1-3H3
InChIKeyQKQOPJOTAHHRRS-UHFFFAOYSA-N
MW509.41 g/mol
LogP4.40
Rot. Bonds10

About [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate

[1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate (PubChem CID 86698892) has the molecular formula C25H27Cl2FN2O4 and a molecular weight of 509.41 g/mol. Its IUPAC name is [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate
PubChem CID86698892
Molecular FormulaC25H27Cl2FN2O4
Molecular Weight509.41 g/mol
Exact Mass508.13
IUPAC Name[1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate
SMILESCC(=O)CNCC(CN(C)C(=O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1)OC(C)=O
InChIInChI=1S/C25H27Cl2FN2O4/c1-15(31)12-29-13-19(34-16(2)32)14-30(3)24(33)25(8-9-25)18-5-6-20(23(28)11-18)17-4-7-21(26)22(27)10-17/h4-7,10-11,19,29H,8-9,12-14H2,1-3H3
InChIKeyQKQOPJOTAHHRRS-UHFFFAOYSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate?
The IUPAC name of [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate (CID 86698892) is [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate.
What is the SMILES notation for [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate?
The canonical SMILES for [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate is CC(=O)CNCC(CN(C)C(=O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1)OC(C)=O.
What is the InChIKey of [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate?
The InChIKey is QKQOPJOTAHHRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O4/c1-15(31)12-29-13-19(34-16(2)32)14-30(3)24(33)25(8-9-25)18-5-6-20(23(28)11-18)17-4-7-21(26)22(27)10-17/h4-7,10-11,19,29H,8-9,12-14H2,1-3H3.
What are the key properties of [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate?
[1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate has a molecular weight of 509.41 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate is sourced from PubChem (CID 86698892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).