(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

C22H33F2N3O — CID 144747833

IUPAC(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(C)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C22H33F2N3O/c1-6-16(2)13-26(5)14-20-17(3)7-8-19(18(20)4)21(28)25-10-12-27-11-9-22(23,24)15-27/h7-8,14,16H,3,6,9-13,15H2,1-2,4-5H3,(H,25,28)/b20-14+
InChIKeyGWISNKIILLRZJH-XSFVSMFZSA-N
MW393.52 g/mol
LogP2.19
Rot. Bonds8

About (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747833) has the molecular formula C22H33F2N3O and a molecular weight of 393.52 g/mol. Its IUPAC name is (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747833
Molecular FormulaC22H33F2N3O
Molecular Weight393.52 g/mol
Exact Mass393.26
IUPAC Name(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(C)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C22H33F2N3O/c1-6-16(2)13-26(5)14-20-17(3)7-8-19(18(20)4)21(28)25-10-12-27-11-9-22(23,24)15-27/h7-8,14,16H,3,6,9-13,15H2,1-2,4-5H3,(H,25,28)/b20-14+
InChIKeyGWISNKIILLRZJH-XSFVSMFZSA-N
XLogP2.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123247620
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 123309000
6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123392110
(3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 134188873
(Z,2E)-N-[2-[butyl(ethyl)amino]ethyl]-6,6,6-trifluoro-2-propylidenehex-3-enamide;ethane
CID 144411660
(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
CID 144747296
(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747358
(3E)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
CID 144747398
(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747591
ethane;(3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 145584445
(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
CID 163957088
1-[2-(3-Methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 55171484

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 144747833) is (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(C)/c1=C/N(C)CC(C)CC.
What is the InChIKey of (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GWISNKIILLRZJH-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H33F2N3O/c1-6-16(2)13-26(5)14-20-17(3)7-8-19(18(20)4)21(28)25-10-12-27-11-9-22(23,24)15-27/h7-8,14,16H,3,6,9-13,15H2,1-2,4-5H3,(H,25,28)/b20-14+.
What are the key properties of (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).