N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C22H23F3N4O3 — CID 58269592

IUPACN-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H23F3N4O3/c1-32-16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)
InChIKeyJGDGPFSKVYIKBP-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.15
Rot. Bonds4

About N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269592) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269592
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC NameN-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H23F3N4O3/c1-32-16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)
InChIKeyJGDGPFSKVYIKBP-UHFFFAOYSA-N
XLogP3.15
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269592) is N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JGDGPFSKVYIKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-32-16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30).
What are the key properties of N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 448.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).