(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

C23H34F2N4O — CID 144747358

IUPAC(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
SMILESC=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(C)/c1=C/N(C)CC1CCNCC1
InChIInChI=1S/C23H34F2N4O/c1-17-4-5-20(22(30)27-11-13-29-12-8-23(24,25)16-29)18(2)21(17)15-28(3)14-19-6-9-26-10-7-19/h4-5,15,19,26H,1,6-14,16H2,2-3H3,(H,27,30)/b21-15+
InChIKeyFQCBOTLBANEXAD-RCCKNPSSSA-N
MW420.55 g/mol
LogP1.15
Rot. Bonds7

About (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

(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 (PubChem CID 144747358) has the molecular formula C23H34F2N4O and a molecular weight of 420.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144747358
Molecular FormulaC23H34F2N4O
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name(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
SMILESC=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(C)/c1=C/N(C)CC1CCNCC1
InChIInChI=1S/C23H34F2N4O/c1-17-4-5-20(22(30)27-11-13-29-12-8-23(24,25)16-29)18(2)21(17)15-28(3)14-19-6-9-26-10-7-19/h4-5,15,19,26H,1,6-14,16H2,2-3H3,(H,27,30)/b21-15+
InChIKeyFQCBOTLBANEXAD-RCCKNPSSSA-N
XLogP1.15
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide
CID 89119692
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
3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123843475
(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
(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
N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]pentalene-1-carboxamide
CID 160041234
5-(4,4-Difluoropiperidin-3-yl)-1-ethylpyridin-2-one
CID 163237844
(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-(Piperidin-4-ylmethyl)-5-(2,2,2-trifluoroethyl)pyridin-2-one
CID 170075453
1-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-N-pentylpiperidine-4-carboxamide
CID 55717916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1ccc(C(=O)NCCN2CCC(F)(F)C2)c(C)/c1=C/N(C)CC1CCNCC1.
What is the InChIKey of (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?
The InChIKey is FQCBOTLBANEXAD-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H34F2N4O/c1-17-4-5-20(22(30)27-11-13-29-12-8-23(24,25)16-29)18(2)21(17)15-28(3)14-19-6-9-26-10-7-19/h4-5,15,19,26H,1,6-14,16H2,2-3H3,(H,27,30)/b21-15+.
What are the key properties of (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?
(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 has a molecular weight of 420.55 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).