2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide

C24H26F3N5O3 — CID 139469527

IUPAC2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide
SMILESCc1ccccc1C(=O)NCC1CCCCN1C(=O)Nc1ccc(/C(N)=N/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N5O3/c1-15-6-2-3-8-19(15)21(33)29-14-18-7-4-5-13-32(18)23(35)30-17-11-9-16(10-12-17)20(28)31-22(34)24(25,26)27/h2-3,6,8-12,18H,4-5,7,13-14H2,1H3,(H,29,33)(H,30,35)(H2,28,31,34)
InChIKeyWGRUIXQUEGZXAJ-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.61
Rot. Bonds5

About 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide

2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide (PubChem CID 139469527) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide
PubChem CID139469527
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide
SMILESCc1ccccc1C(=O)NCC1CCCCN1C(=O)Nc1ccc(/C(N)=N/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N5O3/c1-15-6-2-3-8-19(15)21(33)29-14-18-7-4-5-13-32(18)23(35)30-17-11-9-16(10-12-17)20(28)31-22(34)24(25,26)27/h2-3,6,8-12,18H,4-5,7,13-14H2,1H3,(H,29,33)(H,30,35)(H2,28,31,34)
InChIKeyWGRUIXQUEGZXAJ-UHFFFAOYSA-N
XLogP3.61
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.61
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

1-(4-(Aminomethyl)benzoyl)-5'-fluoro-1'H-spiro(piperidine-4,2'-quinazolin)-4'-amine
CID 24894149
1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
CID 56673798
4-(4-Fluorobenzamido)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 24793495
Benzamide, N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-3-((((4-(aminothioxomethyl)phenyl)amino)carbonyl)amino)-
CID 247952
3-[2-(4-Benzoyl-piperazin-1-yl)-ethyl]-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 11712332
N-[4-(1-{2-[3-(4-Carbamimidoyl-phenyl)-ureido]-acetylamino}-ethyl)-phenyl]-3-methyl-benzamide
CID 22713568
1-(4-(4-Methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945522
1-(3-(4-Methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945591
1-(4-Fluorophenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea
CID 24945594
1-(3-Fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945680
1-(4-Fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945760
1-(4-(4-Isopropylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945761

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide (CID 139469527) is 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide is Cc1ccccc1C(=O)NCC1CCCCN1C(=O)Nc1ccc(/C(N)=N/C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is WGRUIXQUEGZXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-15-6-2-3-8-19(15)21(33)29-14-18-7-4-5-13-32(18)23(35)30-17-11-9-16(10-12-17)20(28)31-22(34)24(25,26)27/h2-3,6,8-12,18H,4-5,7,13-14H2,1H3,(H,29,33)(H,30,35)(H2,28,31,34).
What are the key properties of 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?
2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylbenzoyl)amino]methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 139469527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).