N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C33H43F6N5O3 — CID 162577010

IUPACN-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCN(C(=O)CN1CCN(CC(=O)N2C=CCC2)CC1)C(CNC(=O)C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C1=CC=C(C)C(C)C1
InChIInChI=1S/C33H43F6N5O3/c1-4-44(30(46)21-42-13-11-41(12-14-42)20-29(45)43-9-5-6-10-43)28(24-8-7-22(2)23(3)15-24)19-40-31(47)25-16-26(32(34,35)36)18-27(17-25)33(37,38)39/h5,7-9,16,18,23,25,28H,4,6,10-15,17,19-21H2,1-3H3,(H,40,47)
InChIKeyKJHFEXIMUHGHPK-UHFFFAOYSA-N
MW671.73 g/mol
LogP4.59
Rot. Bonds10

About N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 162577010) has the molecular formula C33H43F6N5O3 and a molecular weight of 671.73 g/mol. Its IUPAC name is N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID162577010
Molecular FormulaC33H43F6N5O3
Molecular Weight671.73 g/mol
Exact Mass671.33
IUPAC NameN-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCN(C(=O)CN1CCN(CC(=O)N2C=CCC2)CC1)C(CNC(=O)C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C1=CC=C(C)C(C)C1
InChIInChI=1S/C33H43F6N5O3/c1-4-44(30(46)21-42-13-11-41(12-14-42)20-29(45)43-9-5-6-10-43)28(24-8-7-22(2)23(3)15-24)19-40-31(47)25-16-26(32(34,35)36)18-27(17-25)33(37,38)39/h5,7-9,16,18,23,25,28H,4,6,10-15,17,19-21H2,1-3H3,(H,40,47)
InChIKeyKJHFEXIMUHGHPK-UHFFFAOYSA-N
XLogP4.59
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.73
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-dihydropyridine-4-carboxamide
CID 58457866
(1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide
CID 90316438
N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 130215982
(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216094
N-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216442
2-cyclohexyl-N-methyl-2-piperazin-1-yl-N-[(3Z)-3-[(E)-prop-1-enyl]-5-(trifluoromethyl)hexa-3,5-dienyl]acetamide
CID 141973052
N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine
CID 143238894
4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 146360816
N-[2-[[(3R)-1-[1-[4-(cyclohexa-1,3-diene-1-carbonyl)piperazin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 158659261
2-[4-[[1-[5-(1,1-difluoro-2-methylprop-2-enyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenylamino]methyl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 163429880
N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide
CID 163803083
[(2R,3R)-3-methyl-2-propylpiperidin-1-yl]-[3-(trifluoromethyl)-1,2-dihydropyridin-2-yl]methanone
CID 145600139

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 162577010) is N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is CCN(C(=O)CN1CCN(CC(=O)N2C=CCC2)CC1)C(CNC(=O)C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C1=CC=C(C)C(C)C1.
What is the InChIKey of N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is KJHFEXIMUHGHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F6N5O3/c1-4-44(30(46)21-42-13-11-41(12-14-42)20-29(45)43-9-5-6-10-43)28(24-8-7-22(2)23(3)15-24)19-40-31(47)25-16-26(32(34,35)36)18-27(17-25)33(37,38)39/h5,7-9,16,18,23,25,28H,4,6,10-15,17,19-21H2,1-3H3,(H,40,47).
What are the key properties of N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 671.73 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[2-(2,3-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]-ethylamino]-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 162577010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).