N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide

C22H24F6N6O2 — CID 178181801

IUPACN-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
SMILESCN(C(=O)CCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C22H24F6N6O2/c1-33(15-4-3-14-17(22(26,27)28)19(36)32-31-18(14)15)16(35)5-2-12-6-8-34(9-7-12)20-29-10-13(11-30-20)21(23,24)25/h10-12,15H,2-9H2,1H3,(H,32,36)
InChIKeyZPIPMHNUQGZDDF-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.74
Rot. Bonds5

About N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide

N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide (PubChem CID 178181801) has the molecular formula C22H24F6N6O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
PubChem CID178181801
Molecular FormulaC22H24F6N6O2
Molecular Weight518.46 g/mol
Exact Mass518.19
IUPAC NameN-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
SMILESCN(C(=O)CCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C22H24F6N6O2/c1-33(15-4-3-14-17(22(26,27)28)19(36)32-31-18(14)15)16(35)5-2-12-6-8-34(9-7-12)20-29-10-13(11-30-20)21(23,24)25/h10-12,15H,2-9H2,1H3,(H,32,36)
InChIKeyZPIPMHNUQGZDDF-UHFFFAOYSA-N
XLogP3.74
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
The IUPAC name of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide (CID 178181801) is N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
The canonical SMILES for N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide is CN(C(=O)CCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
The InChIKey is ZPIPMHNUQGZDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N6O2/c1-33(15-4-3-14-17(22(26,27)28)19(36)32-31-18(14)15)16(35)5-2-12-6-8-34(9-7-12)20-29-10-13(11-30-20)21(23,24)25/h10-12,15H,2-9H2,1H3,(H,32,36).
What are the key properties of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide has a molecular weight of 518.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 178181801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).