N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide

C29H32F3N7O4 — CID 25168376

IUPACN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide
SMILESO=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1
InChIInChI=1S/C29H32F3N7O4/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37)
InChIKeyBWQJGEULISTUAM-UHFFFAOYSA-N
MW599.61 g/mol
LogP4.98
Rot. Bonds11

About N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide

N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide (PubChem CID 25168376) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide
PubChem CID25168376
Molecular FormulaC29H32F3N7O4
Molecular Weight599.61 g/mol
Exact Mass599.25
IUPAC NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide
SMILESO=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1
InChIInChI=1S/C29H32F3N7O4/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37)
InChIKeyBWQJGEULISTUAM-UHFFFAOYSA-N
XLogP4.98
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide?
The IUPAC name of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide (CID 25168376) is N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide.
What is the SMILES notation for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide?
The canonical SMILES for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide is O=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1.
What is the InChIKey of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide?
The InChIKey is BWQJGEULISTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37).
What are the key properties of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide?
N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide has a molecular weight of 599.61 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide is sourced from PubChem (CID 25168376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).