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

C27H25F3N4O2 — CID 58269585

IUPACN-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)23-16-21(24(35)33-26(31)32)10-11-22(23)19-12-14-34(15-13-19)25(36)20-8-6-18(7-9-20)17-4-2-1-3-5-17/h1-11,16,19H,12-15H2,(H4,31,32,33,35)
InChIKeyWJTDWKCHVMWMER-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.81
Rot. Bonds4

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

N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269585) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269585
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)23-16-21(24(35)33-26(31)32)10-11-22(23)19-12-14-34(15-13-19)25(36)20-8-6-18(7-9-20)17-4-2-1-3-5-17/h1-11,16,19H,12-15H2,(H4,31,32,33,35)
InChIKeyWJTDWKCHVMWMER-UHFFFAOYSA-N
XLogP4.81
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269585) is N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WJTDWKCHVMWMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c28-27(29,30)23-16-21(24(35)33-26(31)32)10-11-22(23)19-12-14-34(15-13-19)25(36)20-8-6-18(7-9-20)17-4-2-1-3-5-17/h1-11,16,19H,12-15H2,(H4,31,32,33,35).
What are the key properties of N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.52 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).