N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C18H18F6N2O2 — CID 134460181

IUPACN-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCNC(=O)C1=C(NC(=O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C=CCC1
InChIInChI=1S/C18H18F6N2O2/c1-2-25-16(28)13-5-3-4-6-14(13)26-15(27)10-7-11(17(19,20)21)9-12(8-10)18(22,23)24/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,25,28)(H,26,27)
InChIKeyBVSWWYWCBGNSEM-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.84
Rot. Bonds4

About N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 134460181) has the molecular formula C18H18F6N2O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID134460181
Molecular FormulaC18H18F6N2O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC NameN-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCNC(=O)C1=C(NC(=O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C=CCC1
InChIInChI=1S/C18H18F6N2O2/c1-2-25-16(28)13-5-3-4-6-14(13)26-15(27)10-7-11(17(19,20)21)9-12(8-10)18(22,23)24/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,25,28)(H,26,27)
InChIKeyBVSWWYWCBGNSEM-UHFFFAOYSA-N
XLogP3.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-[[4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]cyclohexa-1,3-diene-1-carboxamide
CID 134460192
formamide;N-propyl-2-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
CID 142335254
2,2,2-trifluoro-N-[(2R,4E)-6-methyl-5-methylidene-4-(1-methyl-2-pyridinylidene)-3-oxoheptan-2-yl]acetamide
CID 144113992
5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide
CID 147443672
2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N,4-dimethylpentanamide
CID 156283348
2-[5-[2-[ethyl(methyl)amino]ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N,4-dimethylpentanamide
CID 156283720
5-(trifluoromethyl)piperidin-2-one;5-(trifluoromethyl)-1H-pyridin-2-one
CID 161729260
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 53506889
(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 95137467
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 95137468
N-propyl-2-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
CID 142335255
2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 143085788

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 134460181) is N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is CCNC(=O)C1=C(NC(=O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C=CCC1.
What is the InChIKey of N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is BVSWWYWCBGNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O2/c1-2-25-16(28)13-5-3-4-6-14(13)26-15(27)10-7-11(17(19,20)21)9-12(8-10)18(22,23)24/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 134460181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).