N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide

C47H40F12N2O5 — CID 165087708

IUPACN-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
InChIInChI=1S/C24H21F6NO2.C23H19F6NO3/c1-2-19(32)8-6-14-7-9-20-15(10-14)4-3-5-21(20)31-22(33)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;24-22(25,26)16-9-15(10-17(11-16)23(27,28)29)21(33)30-20-3-1-2-14-8-13(5-7-19(14)20)4-6-18(32)12-31/h6-13,21H,2-5H2,1H3,(H,31,33);4-11,20,31H,1-3,12H2,(H,30,33)/b8-6+;6-4+
InChIKeyWDZWVRACSADUIM-VTURZNQLSA-N
MW940.82 g/mol
LogP11.63
Rot. Bonds10

About N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide

N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 165087708) has the molecular formula C47H40F12N2O5 and a molecular weight of 940.82 g/mol. Its IUPAC name is N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID165087708
Molecular FormulaC47H40F12N2O5
Molecular Weight940.82 g/mol
Exact Mass940.27
IUPAC NameN-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
InChIInChI=1S/C24H21F6NO2.C23H19F6NO3/c1-2-19(32)8-6-14-7-9-20-15(10-14)4-3-5-21(20)31-22(33)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;24-22(25,26)16-9-15(10-17(11-16)23(27,28)29)21(33)30-20-3-1-2-14-8-13(5-7-19(14)20)4-6-18(32)12-31/h6-13,21H,2-5H2,1H3,(H,31,33);4-11,20,31H,1-3,12H2,(H,30,33)/b8-6+;6-4+
InChIKeyWDZWVRACSADUIM-VTURZNQLSA-N
XLogP11.63
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.82
LogP ≤ 511.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 165012858
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164993011
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181081
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165024556
N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 155168303
N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide;N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 165021403
(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168323
(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-hydroxyprop-2-enamide
CID 155181080
N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 100746456
N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164970198
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 155181037

Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide (CID 165087708) is N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide is CCC(=O)/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.
What is the InChIKey of N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is WDZWVRACSADUIM-VTURZNQLSA-N. The full InChI is InChI=1S/C24H21F6NO2.C23H19F6NO3/c1-2-19(32)8-6-14-7-9-20-15(10-14)4-3-5-21(20)31-22(33)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;24-22(25,26)16-9-15(10-17(11-16)23(27,28)29)21(33)30-20-3-1-2-14-8-13(5-7-19(14)20)4-6-18(32)12-31/h6-13,21H,2-5H2,1H3,(H,31,33);4-11,20,31H,1-3,12H2,(H,30,33)/b8-6+;6-4+.
What are the key properties of N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 940.82 g/mol, XLogP of 11.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 165087708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).