1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C25H20F3N3O4 — CID 16678622

IUPAC1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)23(33)29-13-15-4-6-16(7-5-15)18-2-1-3-21(30-18)31-22(32)24(10-11-24)17-8-9-19-20(12-17)35-14-34-19/h1-9,12H,10-11,13-14H2,(H,29,33)(H,30,31,32)
InChIKeyKHDBLIONHAYOQL-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.33
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 16678622) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID16678622
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)23(33)29-13-15-4-6-16(7-5-15)18-2-1-3-21(30-18)31-22(32)24(10-11-24)17-8-9-19-20(12-17)35-14-34-19/h1-9,12H,10-11,13-14H2,(H,29,33)(H,30,31,32)
InChIKeyKHDBLIONHAYOQL-UHFFFAOYSA-N
XLogP4.33
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 16678622) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is O=C(NCc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is KHDBLIONHAYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c26-25(27,28)23(33)29-13-15-4-6-16(7-5-15)18-2-1-3-21(30-18)31-22(32)24(10-11-24)17-8-9-19-20(12-17)35-14-34-19/h1-9,12H,10-11,13-14H2,(H,29,33)(H,30,31,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 16678622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).