propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate

C22H34F3N5O3S — CID 169183736

About propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate

propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate (PubChem CID 169183736) has the molecular formula C22H34F3N5O3S and a molecular weight of 505.61 g/mol. Its IUPAC name is propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate.

Molecular Properties

• Compound Name: propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate
• PubChem CID: 169183736
• Molecular Formula: C22H34F3N5O3S
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.23
• IUPAC Name: propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate
• SMILES: CCC(C)/C(=N/C=C(\C)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F)OC(C)C
• InChI: InChI=1S/C22H34F3N5O3S/c1-7-15(4)20(33-14(2)3)26-12-16(5)19-18(22(23,24)25)13-27-21(29-19)28-17-8-10-30(11-9-17)34(6,31)32/h12-15,17H,7-11H2,1-6H3,(H,27,28,29)/b16-12+,26-20-
• InChIKey: JFXVPWQPVDCBIX-ONMMCVFGSA-N
• XLogP: 4.56
• TPSA: 96.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate?

The IUPAC name of propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate (CID 169183736) is propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate.

What is the SMILES notation for propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate?

The canonical SMILES for propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate is CCC(C)/C(=N/C=C(\C)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F)OC(C)C.

What is the InChIKey of propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate?

The InChIKey is JFXVPWQPVDCBIX-ONMMCVFGSA-N. The full InChI is InChI=1S/C22H34F3N5O3S/c1-7-15(4)20(33-14(2)3)26-12-16(5)19-18(22(23,24)25)13-27-21(29-19)28-17-8-10-30(11-9-17)34(6,31)32/h12-15,17H,7-11H2,1-6H3,(H,27,28,29)/b16-12+,26-20-.

What are the key properties of propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate?

propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate has a molecular weight of 505.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-methyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidate is sourced from PubChem (CID 169183736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).