(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

C23H35F2N3O — CID 144747591

IUPAC(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
SMILESC=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(CC)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C23H35F2N3O/c1-6-17(3)14-27(5)15-21-18(4)8-9-20(19(21)7-2)22(29)26-11-13-28-12-10-23(24,25)16-28/h8-9,15,17H,4,6-7,10-14,16H2,1-3,5H3,(H,26,29)/b21-15+
InChIKeyPFKQXQCNMXUHKQ-RCCKNPSSSA-N
MW407.55 g/mol
LogP2.45
Rot. Bonds9

About (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

(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 (PubChem CID 144747591) has the molecular formula C23H35F2N3O and a molecular weight of 407.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144747591
Molecular FormulaC23H35F2N3O
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name(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
SMILESC=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(CC)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C23H35F2N3O/c1-6-17(3)14-27(5)15-21-18(4)8-9-20(19(21)7-2)22(29)26-11-13-28-12-10-23(24,25)16-28/h8-9,15,17H,4,6-7,10-14,16H2,1-3,5H3,(H,26,29)/b21-15+
InChIKeyPFKQXQCNMXUHKQ-RCCKNPSSSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 52.45
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
(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-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747833
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
5-(1-propan-2-ylpyrrolidin-3-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 176905877
5-(1-methylpyrrolidin-3-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 176905892

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(CC)/c1=C/N(C)CC(C)CC.
What is the InChIKey of (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?
The InChIKey is PFKQXQCNMXUHKQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H35F2N3O/c1-6-17(3)14-27(5)15-21-18(4)8-9-20(19(21)7-2)22(29)26-11-13-28-12-10-23(24,25)16-28/h8-9,15,17H,4,6-7,10-14,16H2,1-3,5H3,(H,26,29)/b21-15+.
What are the key properties of (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?
(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 has a molecular weight of 407.55 g/mol, XLogP of 2.45, 9 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-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).