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

C22H22F3N5O3 — CID 58269620

IUPAC4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)17-11-15(19(32)29-21(27)28)5-6-16(17)12-7-9-30(10-8-12)20(33)14-3-1-13(2-4-14)18(26)31/h1-6,11-12H,7-10H2,(H2,26,31)(H4,27,28,29,32)
InChIKeyIZNOPBBLCFPKHS-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.24
Rot. Bonds4

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

4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269620) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269620
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)17-11-15(19(32)29-21(27)28)5-6-16(17)12-7-9-30(10-8-12)20(33)14-3-1-13(2-4-14)18(26)31/h1-6,11-12H,7-10H2,(H2,26,31)(H4,27,28,29,32)
InChIKeyIZNOPBBLCFPKHS-UHFFFAOYSA-N
XLogP2.24
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.24
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
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511304
(3S,4S)-4-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 57403992
1-(Naphthalene-1-carbonyl)-piperidine-4-carboxylic acid amide
CID 845121
N-methyl-4-[2-[methyl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 70693582
4-[(2,6-Dimethyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10785784
1-[4-[3,5-Bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 11433486
2-(2-Pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217762
2-(2-Pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217764

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269620) is 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is IZNOPBBLCFPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)17-11-15(19(32)29-21(27)28)5-6-16(17)12-7-9-30(10-8-12)20(33)14-3-1-13(2-4-14)18(26)31/h1-6,11-12H,7-10H2,(H2,26,31)(H4,27,28,29,32).
What are the key properties of 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 461.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carbamoylbenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).