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

C23H24F3N5O3 — CID 44610103

IUPACN-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H24F3N5O3/c1-29-19(32)14-2-4-15(5-3-14)21(34)31-10-8-13(9-11-31)17-7-6-16(20(33)30-22(27)28)12-18(17)23(24,25)26/h2-7,12-13H,8-11H2,1H3,(H,29,32)(H4,27,28,30,33)
InChIKeyYSISALONALMZKW-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.50
Rot. Bonds4

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

N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 44610103) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID44610103
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H24F3N5O3/c1-29-19(32)14-2-4-15(5-3-14)21(34)31-10-8-13(9-11-31)17-7-6-16(20(33)30-22(27)28)12-18(17)23(24,25)26/h2-7,12-13H,8-11H2,1H3,(H,29,32)(H4,27,28,30,33)
InChIKeyYSISALONALMZKW-UHFFFAOYSA-N
XLogP2.50
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.50
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 N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 44610103) is N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is CNC(=O)c1ccc(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-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YSISALONALMZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-29-19(32)14-2-4-15(5-3-14)21(34)31-10-8-13(9-11-31)17-7-6-16(20(33)30-22(27)28)12-18(17)23(24,25)26/h2-7,12-13H,8-11H2,1H3,(H,29,32)(H4,27,28,30,33).
What are the key properties of N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 475.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44610103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).