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

C22H22F3N5O3 — CID 58269620

IUPAC4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)17-11-15(19(32)29-21(27)28)5-6-16(17)12-7-9-30(10-8-12)20(33)14-3-1-13(2-4-14)18(26)31/h1-6,11-12H,7-10H2,(H2,26,31)(H4,27,28,29,32)
InChIKeyIZNOPBBLCFPKHS-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.24
Rot. Bonds4

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

4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269620) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269620
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)17-11-15(19(32)29-21(27)28)5-6-16(17)12-7-9-30(10-8-12)20(33)14-3-1-13(2-4-14)18(26)31/h1-6,11-12H,7-10H2,(H2,26,31)(H4,27,28,29,32)
InChIKeyIZNOPBBLCFPKHS-UHFFFAOYSA-N
XLogP2.24
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
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 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269620) is 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is IZNOPBBLCFPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)17-11-15(19(32)29-21(27)28)5-6-16(17)12-7-9-30(10-8-12)20(33)14-3-1-13(2-4-14)18(26)31/h1-6,11-12H,7-10H2,(H2,26,31)(H4,27,28,29,32).
What are the key properties of 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 461.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).