N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

C18H16F6N4O — CID 175945486

About N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (PubChem CID 175945486) has the molecular formula C18H16F6N4O and a molecular weight of 418.34 g/mol. Its IUPAC name is N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
• PubChem CID: 175945486
• Molecular Formula: C18H16F6N4O
• Molecular Weight: 418.34 g/mol
• Exact Mass: 418.12
• IUPAC Name: N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)c2cc(C(F)(F)F)nn2C1
• InChI: InChI=1S/C18H16F6N4O/c1-2-15(29)25-8-11-9-27(13-5-3-12(4-6-13)17(19,20)21)16-7-14(18(22,23)24)26-28(16)10-11/h2-7,11H,1,8-10H2,(H,25,29)/t11-/m1/s1
• InChIKey: QTDKESDPTROMKQ-LLVKDONJSA-N
• XLogP: 3.99
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.34
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (CID 175945486) is N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is C=CC(=O)NC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)c2cc(C(F)(F)F)nn2C1.

What is the InChIKey of N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?

The InChIKey is QTDKESDPTROMKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16F6N4O/c1-2-15(29)25-8-11-9-27(13-5-3-12(4-6-13)17(19,20)21)16-7-14(18(22,23)24)26-28(16)10-11/h2-7,11H,1,8-10H2,(H,25,29)/t11-/m1/s1.

What are the key properties of N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?

N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide has a molecular weight of 418.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 175945486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).