1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide

C20H24F4N4O3 — CID 163970840

IUPAC1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide
SMILESNCCNC(=O)C1(NC(=O)CCc2ccc(F)cc2)CC1C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C20H24F4N4O3/c21-13-4-1-12(2-5-13)3-6-15(29)27-19(17(31)26-10-9-25)11-14(19)16(30)28-18(7-8-18)20(22,23)24/h1-2,4-5,14H,3,6-11,25H2,(H,26,31)(H,27,29)(H,28,30)
InChIKeySPWBJUCKDNLMNL-UHFFFAOYSA-N
MW444.43 g/mol
LogP0.92
Rot. Bonds9

About 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide

1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide (PubChem CID 163970840) has the molecular formula C20H24F4N4O3 and a molecular weight of 444.43 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide
PubChem CID163970840
Molecular FormulaC20H24F4N4O3
Molecular Weight444.43 g/mol
Exact Mass444.18
IUPAC Name1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide
SMILESNCCNC(=O)C1(NC(=O)CCc2ccc(F)cc2)CC1C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C20H24F4N4O3/c21-13-4-1-12(2-5-13)3-6-15(29)27-19(17(31)26-10-9-25)11-14(19)16(30)28-18(7-8-18)20(22,23)24/h1-2,4-5,14H,3,6-11,25H2,(H,26,31)(H,27,29)(H,28,30)
InChIKeySPWBJUCKDNLMNL-UHFFFAOYSA-N
XLogP0.92
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide (CID 163970840) is 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide is NCCNC(=O)C1(NC(=O)CCc2ccc(F)cc2)CC1C(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide?
The InChIKey is SPWBJUCKDNLMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N4O3/c21-13-4-1-12(2-5-13)3-6-15(29)27-19(17(31)26-10-9-25)11-14(19)16(30)28-18(7-8-18)20(22,23)24/h1-2,4-5,14H,3,6-11,25H2,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide?
1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide has a molecular weight of 444.43 g/mol, XLogP of 0.92, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 163970840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).