N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide

C20H19F3N6O2 — CID 91817808

IUPACN-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1nc(N2CCC(NC(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N6O2/c1-11-24-15(20(21,22)23)10-16(25-11)29-8-6-12(7-9-29)26-19(31)17-13-4-2-3-5-14(13)18(30)28-27-17/h2-5,10,12H,6-9H2,1H3,(H,26,31)(H,28,30)
InChIKeyKAZKDUBJJBCMND-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.44
Rot. Bonds3

About N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide

N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 91817808) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID91817808
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC NameN-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1nc(N2CCC(NC(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N6O2/c1-11-24-15(20(21,22)23)10-16(25-11)29-8-6-12(7-9-29)26-19(31)17-13-4-2-3-5-14(13)18(30)28-27-17/h2-5,10,12H,6-9H2,1H3,(H,26,31)(H,28,30)
InChIKeyKAZKDUBJJBCMND-UHFFFAOYSA-N
XLogP2.44
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide (CID 91817808) is N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide is Cc1nc(N2CCC(NC(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is KAZKDUBJJBCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-11-24-15(20(21,22)23)10-16(25-11)29-8-6-12(7-9-29)26-19(31)17-13-4-2-3-5-14(13)18(30)28-27-17/h2-5,10,12H,6-9H2,1H3,(H,26,31)(H,28,30).
What are the key properties of N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 91817808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).