N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide

C31H36F3N7O4 — CID 69347914

About N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide

N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide (PubChem CID 69347914) has the molecular formula C31H36F3N7O4 and a molecular weight of 627.67 g/mol. Its IUPAC name is N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 69347914
• Molecular Formula: C31H36F3N7O4
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.28
• IUPAC Name: N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)NC1CCN(C2CCC(CN(c3ccccc3)c3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
• InChI: InChI=1S/C31H36F3N7O4/c1-21(42)37-24-15-16-39(20-24)25-13-11-22(12-14-25)19-40(26-8-3-2-4-9-26)29-27(41(43)44)18-36-30(38-29)35-17-23-7-5-6-10-28(23)45-31(32,33)34/h2-10,18,22,24-25H,11-17,19-20H2,1H3,(H,37,42)(H,35,36,38)
• InChIKey: GUZMWEVWGJPZCB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide (CID 69347914) is N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(C2CCC(CN(c3ccccc3)c3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.

What is the InChIKey of N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

The InChIKey is GUZMWEVWGJPZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O4/c1-21(42)37-24-15-16-39(20-24)25-13-11-22(12-14-25)19-40(26-8-3-2-4-9-26)29-27(41(43)44)18-36-30(38-29)35-17-23-7-5-6-10-28(23)45-31(32,33)34/h2-10,18,22,24-25H,11-17,19-20H2,1H3,(H,37,42)(H,35,36,38).

What are the key properties of N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide has a molecular weight of 627.67 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 69347914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).