[3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium

C23H28F3N4O2+ — CID 142988287

IUPAC[3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
SMILESCC1=CC=CCC1CNC(=O)NCC(C(=[NH2+])c1ccc(C(F)(F)F)cc1)N1CCCC1=O
InChIInChI=1S/C23H27F3N4O2/c1-15-5-2-3-6-17(15)13-28-22(32)29-14-19(30-12-4-7-20(30)31)21(27)16-8-10-18(11-9-16)23(24,25)26/h2-3,5,8-11,17,19,27H,4,6-7,12-14H2,1H3,(H2,28,29,32)/p+1
InChIKeyTUYRPGFSQGMPEF-UHFFFAOYSA-O
MW449.50 g/mol
LogP2.07
Rot. Bonds7

About [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium

[3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium (PubChem CID 142988287) has the molecular formula C23H28F3N4O2+ and a molecular weight of 449.50 g/mol. Its IUPAC name is [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium.

Molecular Properties

Compound Name[3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
PubChem CID142988287
Molecular FormulaC23H28F3N4O2+
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name[3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
SMILESCC1=CC=CCC1CNC(=O)NCC(C(=[NH2+])c1ccc(C(F)(F)F)cc1)N1CCCC1=O
InChIInChI=1S/C23H27F3N4O2/c1-15-5-2-3-6-17(15)13-28-22(32)29-14-19(30-12-4-7-20(30)31)21(27)16-8-10-18(11-9-16)23(24,25)26/h2-3,5,8-11,17,19,27H,4,6-7,12-14H2,1H3,(H2,28,29,32)/p+1
InChIKeyTUYRPGFSQGMPEF-UHFFFAOYSA-O
XLogP2.07
TPSA87.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

US10285989, Example 95
CID 145996174
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)cyclohex-3-enecarboxamide
CID 71784663
1-[1-(2-Oxopyrrolidin-1-yl)propan-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 72108576
1-[2-(4-Methylphenyl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 72133562
2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-pentan-2-ylacetamide
CID 24994597
N-(3-methylbutyl)-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24994598
N-cyclopent-3-en-1-yl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24994599
N-cyclobutyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24994600
N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24995852
N-butan-2-yl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24995854
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide
CID 59581370
(3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71084316

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
The IUPAC name of [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium (CID 142988287) is [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium.
What is the SMILES notation for [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
The canonical SMILES for [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium is CC1=CC=CCC1CNC(=O)NCC(C(=[NH2+])c1ccc(C(F)(F)F)cc1)N1CCCC1=O.
What is the InChIKey of [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
The InChIKey is TUYRPGFSQGMPEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27F3N4O2/c1-15-5-2-3-6-17(15)13-28-22(32)29-14-19(30-12-4-7-20(30)31)21(27)16-8-10-18(11-9-16)23(24,25)26/h2-3,5,8-11,17,19,27H,4,6-7,12-14H2,1H3,(H2,28,29,32)/p+1.
What are the key properties of [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
[3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium has a molecular weight of 449.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium is sourced from PubChem (CID 142988287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).