4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C24H26F3N5O2 — CID 58269602

IUPAC4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCc4ccccc43)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N5O2/c25-24(26,27)19-13-16(20(33)31-22(28)29)5-6-17(19)14-8-11-32(12-9-14)21(34)23(30)10-7-15-3-1-2-4-18(15)23/h1-6,13-14H,7-12,30H2,(H4,28,29,31,33)
InChIKeyRWEFIWRONZHZRJ-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.63
Rot. Bonds3

About 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269602) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269602
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCc4ccccc43)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N5O2/c25-24(26,27)19-13-16(20(33)31-22(28)29)5-6-17(19)14-8-11-32(12-9-14)21(34)23(30)10-7-15-3-1-2-4-18(15)23/h1-6,13-14H,7-12,30H2,(H4,28,29,31,33)
InChIKeyRWEFIWRONZHZRJ-UHFFFAOYSA-N
XLogP2.63
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.63
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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Related Compounds

N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine
CID 51031001
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 44609645
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 44610103
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 44610104
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269513
N-{4-[1-(4-Fluoro-benzoyl)-piperidin-4-yl]-3-trifluoromethyl-benzoyl}-guanidine
CID 58269516
N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269518
N-(diaminomethylidene)-4-[1-(3-methylbutanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269522
N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 58269551
N-(diaminomethylidene)-4-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269598
4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269609
4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269620

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269602) is 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCc4ccccc43)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is RWEFIWRONZHZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c25-24(26,27)19-13-16(20(33)31-22(28)29)5-6-17(19)14-8-11-32(12-9-14)21(34)23(30)10-7-15-3-1-2-4-18(15)23/h1-6,13-14H,7-12,30H2,(H4,28,29,31,33).
What are the key properties of 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 473.50 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).