3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide

C20H19F3N4O6 — CID 141474039

IUPAC3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(N2CCC(OC(F)(F)F)CC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19F3N4O6/c21-20(22,23)33-18-5-7-25(8-6-18)15-3-1-13(2-4-15)12-24-19(28)14-9-16(26(29)30)11-17(10-14)27(31)32/h1-4,9-11,18H,5-8,12H2,(H,24,28)
InChIKeySPDZMMWGEAXXQE-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.94
Rot. Bonds7

About 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide

3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide (PubChem CID 141474039) has the molecular formula C20H19F3N4O6 and a molecular weight of 468.39 g/mol. Its IUPAC name is 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide
PubChem CID141474039
Molecular FormulaC20H19F3N4O6
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Name3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(N2CCC(OC(F)(F)F)CC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19F3N4O6/c21-20(22,23)33-18-5-7-25(8-6-18)15-3-1-13(2-4-15)12-24-19(28)14-9-16(26(29)30)11-17(10-14)27(31)32/h1-4,9-11,18H,5-8,12H2,(H,24,28)
InChIKeySPDZMMWGEAXXQE-UHFFFAOYSA-N
XLogP3.94
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide (CID 141474039) is 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide is O=C(NCc1ccc(N2CCC(OC(F)(F)F)CC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide?
The InChIKey is SPDZMMWGEAXXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O6/c21-20(22,23)33-18-5-7-25(8-6-18)15-3-1-13(2-4-15)12-24-19(28)14-9-16(26(29)30)11-17(10-14)27(31)32/h1-4,9-11,18H,5-8,12H2,(H,24,28).
What are the key properties of 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide?
3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide has a molecular weight of 468.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 141474039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).