N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide

C17H21F3N4O2 — CID 58269691

IUPACN-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N4O2/c1-2-14(25)24-7-5-10(6-8-24)12-4-3-11(15(26)23-16(21)22)9-13(12)17(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H4,21,22,23,26)
InChIKeyVQGJOZLBMBECDD-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.23
Rot. Bonds3

About N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide (PubChem CID 58269691) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
PubChem CID58269691
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC NameN-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N4O2/c1-2-14(25)24-7-5-10(6-8-24)12-4-3-11(15(26)23-16(21)22)9-13(12)17(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H4,21,22,23,26)
InChIKeyVQGJOZLBMBECDD-UHFFFAOYSA-N
XLogP2.23
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.23
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-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide (CID 58269691) is N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide is CCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is VQGJOZLBMBECDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-2-14(25)24-7-5-10(6-8-24)12-4-3-11(15(26)23-16(21)22)9-13(12)17(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H4,21,22,23,26).
What are the key properties of N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 370.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).