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

C22H23F3N4O4S — CID 58269562

IUPACN-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H23F3N4O4S/c1-34(32,33)16-4-2-3-15(11-16)20(31)29-9-7-13(8-10-29)17-6-5-14(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-6,11-13H,7-10H2,1H3,(H4,26,27,28,30)
InChIKeyQGOFFPIIAILOFO-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.54
Rot. Bonds4

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

N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269562) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269562
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC NameN-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H23F3N4O4S/c1-34(32,33)16-4-2-3-15(11-16)20(31)29-9-7-13(8-10-29)17-6-5-14(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-6,11-13H,7-10H2,1H3,(H4,26,27,28,30)
InChIKeyQGOFFPIIAILOFO-UHFFFAOYSA-N
XLogP2.54
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 44610103
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269513
N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269523
N-(diaminomethylidene)-4-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269531
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 58269538
N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269548
N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 58269551
N-(diaminomethylidene)-4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269563
4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269620
N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
CID 58269634
N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269652
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 58269724

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269562) is N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QGOFFPIIAILOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-4-2-3-15(11-16)20(31)29-9-7-13(8-10-29)17-6-5-14(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-6,11-13H,7-10H2,1H3,(H4,26,27,28,30).
What are the key properties of N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 496.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).