N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C21H19F3N4O3 — CID 11654921

IUPACN-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(=O)[nH][nH]c(=O)c2c1)C1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)13-2-1-3-15(10-13)28-8-6-12(7-9-28)18(29)25-14-4-5-16-17(11-14)20(31)27-26-19(16)30/h1-5,10-12H,6-9H2,(H,25,29)(H,26,30)(H,27,31)
InChIKeyZKPFNZOSCSWKLD-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.09
Rot. Bonds3

About N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 11654921) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID11654921
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(=O)[nH][nH]c(=O)c2c1)C1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)13-2-1-3-15(10-13)28-8-6-12(7-9-28)18(29)25-14-4-5-16-17(11-14)20(31)27-26-19(16)30/h1-5,10-12H,6-9H2,(H,25,29)(H,26,30)(H,27,31)
InChIKeyZKPFNZOSCSWKLD-UHFFFAOYSA-N
XLogP3.09
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58985273
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CID 51063840
1-(2,2,2-trifluoroacetyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 110344139
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CID 11703667
N-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
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N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 11654921) is N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(=O)[nH][nH]c(=O)c2c1)C1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is ZKPFNZOSCSWKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)13-2-1-3-15(10-13)28-8-6-12(7-9-28)18(29)25-14-4-5-16-17(11-14)20(31)27-26-19(16)30/h1-5,10-12H,6-9H2,(H,25,29)(H,26,30)(H,27,31).
What are the key properties of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 11654921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).