(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide

C26H26F6N2O3 — CID 155181037

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC1CCCCO1
InChIInChI=1S/C26H26F6N2O3/c27-25(28,29)19-12-17(13-20(14-19)26(30,31)32)15-33-22-8-6-18-11-16(4-7-21(18)22)5-9-23(35)34-37-24-3-1-2-10-36-24/h4-5,7,9,11-14,22,24,33H,1-3,6,8,10,15H2,(H,34,35)/b9-5+
InChIKeyDXHMRDALHYLSAA-WEVVVXLNSA-N
MW528.49 g/mol
LogP6.09
Rot. Bonds7

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 155181037) has the molecular formula C26H26F6N2O3 and a molecular weight of 528.49 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID155181037
Molecular FormulaC26H26F6N2O3
Molecular Weight528.49 g/mol
Exact Mass528.18
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC1CCCCO1
InChIInChI=1S/C26H26F6N2O3/c27-25(28,29)19-12-17(13-20(14-19)26(30,31)32)15-33-22-8-6-18-11-16(4-7-21(18)22)5-9-23(35)34-37-24-3-1-2-10-36-24/h4-5,7,9,11-14,22,24,33H,1-3,6,8,10,15H2,(H,34,35)/b9-5+
InChIKeyDXHMRDALHYLSAA-WEVVVXLNSA-N
XLogP6.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 155168746
[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
[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 175182544
(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 155168268
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181081
(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902731
(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
(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86641368
(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-hydroxyprop-2-enamide
CID 155181080
(E)-3-(4-cyanophenyl)-N-(oxan-2-yloxy)prop-2-enamide
CID 170189433
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155169023
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (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) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is DXHMRDALHYLSAA-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H26F6N2O3/c27-25(28,29)19-12-17(13-20(14-19)26(30,31)32)15-33-22-8-6-18-11-16(4-7-21(18)22)5-9-23(35)34-37-24-3-1-2-10-36-24/h4-5,7,9,11-14,22,24,33H,1-3,6,8,10,15H2,(H,34,35)/b9-5+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 528.49 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 155181037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).