N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide

C34H38F3N7O3 — CID 162582761

About N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide

N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide (PubChem CID 162582761) has the molecular formula C34H38F3N7O3 and a molecular weight of 649.72 g/mol. Its IUPAC name is N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide
• PubChem CID: 162582761
• Molecular Formula: C34H38F3N7O3
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.30
• IUPAC Name: N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide
• SMILES: CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCC4C4(C(=O)NC(=O)c5ccccc5)CC4)n3)cc2)CC1
• InChI: InChI=1S/C34H38F3N7O3/c1-43-17-19-44(20-18-43)30(46)23-11-13-24(14-12-23)39-32-38-21-26(34(35,36)37)28(41-32)40-27-10-6-5-9-25(27)33(15-16-33)31(47)42-29(45)22-7-3-2-4-8-22/h2-4,7-8,11-14,21,25,27H,5-6,9-10,15-20H2,1H3,(H,42,45,47)(H2,38,39,40,41)/t25?,27-/m1/s1
• InChIKey: QKGBAXGQZJYOMI-ZCJYOONXSA-N
• XLogP: 5.33
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide?

The IUPAC name of N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide (CID 162582761) is N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide.

What is the SMILES notation for N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide?

The canonical SMILES for N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCC4C4(C(=O)NC(=O)c5ccccc5)CC4)n3)cc2)CC1.

What is the InChIKey of N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide?

The InChIKey is QKGBAXGQZJYOMI-ZCJYOONXSA-N. The full InChI is InChI=1S/C34H38F3N7O3/c1-43-17-19-44(20-18-43)30(46)23-11-13-24(14-12-23)39-32-38-21-26(34(35,36)37)28(41-32)40-27-10-6-5-9-25(27)33(15-16-33)31(47)42-29(45)22-7-3-2-4-8-22/h2-4,7-8,11-14,21,25,27H,5-6,9-10,15-20H2,1H3,(H,42,45,47)(H2,38,39,40,41)/t25?,27-/m1/s1.

What are the key properties of N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide?

N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide has a molecular weight of 649.72 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide is sourced from PubChem (CID 162582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).