1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide

C22H26F3N3O3 — CID 162571492

IUPAC1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide
SMILESCc1cc(NC(=O)C2CCCCN2C(=O)CN)ccc1C1=C(OC(F)(F)F)C=CCC1
InChIInChI=1S/C22H26F3N3O3/c1-14-12-15(27-21(30)18-7-4-5-11-28(18)20(29)13-26)9-10-16(14)17-6-2-3-8-19(17)31-22(23,24)25/h3,8-10,12,18H,2,4-7,11,13,26H2,1H3,(H,27,30)
InChIKeyZGSUXKOMOAHPDK-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.87
Rot. Bonds5

About 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide

1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide (PubChem CID 162571492) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide
PubChem CID162571492
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide
SMILESCc1cc(NC(=O)C2CCCCN2C(=O)CN)ccc1C1=C(OC(F)(F)F)C=CCC1
InChIInChI=1S/C22H26F3N3O3/c1-14-12-15(27-21(30)18-7-4-5-11-28(18)20(29)13-26)9-10-16(14)17-6-2-3-8-19(17)31-22(23,24)25/h3,8-10,12,18H,2,4-7,11,13,26H2,1H3,(H,27,30)
InChIKeyZGSUXKOMOAHPDK-UHFFFAOYSA-N
XLogP3.87
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid
CID 135389516
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
(2S)-1-(2-aminoacetyl)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 7408102
(2R)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
CID 56845687
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
CID 162611326
4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid
CID 119240410
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 130292250
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
N-(3-amino-4-methoxyphenyl)-1-propanoylpiperidine-2-carboxamide;hydrochloride
CID 119418982

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide?
The IUPAC name of 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide (CID 162571492) is 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide?
The canonical SMILES for 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide is Cc1cc(NC(=O)C2CCCCN2C(=O)CN)ccc1C1=C(OC(F)(F)F)C=CCC1.
What is the InChIKey of 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide?
The InChIKey is ZGSUXKOMOAHPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-14-12-15(27-21(30)18-7-4-5-11-28(18)20(29)13-26)9-10-16(14)17-6-2-3-8-19(17)31-22(23,24)25/h3,8-10,12,18H,2,4-7,11,13,26H2,1H3,(H,27,30).
What are the key properties of 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide?
1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-N-[3-methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 162571492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).