(E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile

C30H30F3N5O2 — CID 166633814

About (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile

(E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile (PubChem CID 166633814) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile
• PubChem CID: 166633814
• Molecular Formula: C30H30F3N5O2
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2c1COC2
• InChI: InChI=1S/C30H30F3N5O2/c1-19-14-22(4-3-11-34)15-20(2)27(19)40-28-25-17-39-18-26(25)36-29(37-28)35-24-9-12-38(13-10-24)16-21-5-7-23(8-6-21)30(31,32)33/h3-8,14-15,24H,9-10,12-13,16-18H2,1-2H3,(H,35,36,37)/b4-3+
• InChIKey: SKGLWIJOZQFNQC-ONEGZZNKSA-N
• XLogP: 6.55
• TPSA: 83.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile (CID 166633814) is (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2c1COC2.

What is the InChIKey of (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?

The InChIKey is SKGLWIJOZQFNQC-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-19-14-22(4-3-11-34)15-20(2)27(19)40-28-25-17-39-18-26(25)36-29(37-28)35-24-9-12-38(13-10-24)16-21-5-7-23(8-6-21)30(31,32)33/h3-8,14-15,24H,9-10,12-13,16-18H2,1-2H3,(H,35,36,37)/b4-3+.

What are the key properties of (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?

(E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile has a molecular weight of 549.60 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 166633814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).