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

C23H19F6NO3 — CID 165012858

IUPACN-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
InChIInChI=1S/C23H19F6NO3/c24-22(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/h4-11,20,31H,1-3,12H2,(H,30,33)/b6-4+
InChIKeyLCQKZADZIGZPHO-GQCTYLIASA-N
MW471.40 g/mol
LogP5.11
Rot. Bonds5

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)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 165012858) has the molecular formula C23H19F6NO3 and a molecular weight of 471.40 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.

Molecular Properties

Compound NameN-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID165012858
Molecular FormulaC23H19F6NO3
Molecular Weight471.40 g/mol
Exact Mass471.13
IUPAC NameN-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
InChIInChI=1S/C23H19F6NO3/c24-22(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/h4-11,20,31H,1-3,12H2,(H,30,33)/b6-4+
InChIKeyLCQKZADZIGZPHO-GQCTYLIASA-N
XLogP5.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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;N-[6-[(E)-3-oxopent-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 165087708
(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
(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-hydroxyprop-2-enamide
CID 155181080
(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
N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 100746456
[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159684811
(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168323
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
(3S)-N-[(1R)-6-acetyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154098652

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?
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 (CID 165012858) is N-[6-[(E)-4-hydroxy-3-oxobut-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?
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 is 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?
The InChIKey is LCQKZADZIGZPHO-GQCTYLIASA-N. The full InChI is InChI=1S/C23H19F6NO3/c24-22(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/h4-11,20,31H,1-3,12H2,(H,30,33)/b6-4+.
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)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 471.40 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 165012858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).