N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C41H31BrF12N2O4 — CID 165047815

IUPACN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6NO3.C18H12BrF6NO/c1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;19-13-2-3-14-9(7-13)1-4-15(14)26-16(27)10-5-11(17(20,21)22)8-12(6-10)18(23,24)25/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);2-3,5-8,15H,1,4H2,(H,26,27)/b8-4+;
InChIKeyPEKCCNFNWYQTQI-ZFXMFRGYSA-N
MW923.59 g/mol
LogP11.62
Rot. Bonds7

About N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165047815) has the molecular formula C41H31BrF12N2O4 and a molecular weight of 923.59 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID165047815
Molecular FormulaC41H31BrF12N2O4
Molecular Weight923.59 g/mol
Exact Mass922.13
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6NO3.C18H12BrF6NO/c1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;19-13-2-3-14-9(7-13)1-4-15(14)26-16(27)10-5-11(17(20,21)22)8-12(6-10)18(23,24)25/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);2-3,5-8,15H,1,4H2,(H,26,27)/b8-4+;
InChIKeyPEKCCNFNWYQTQI-ZFXMFRGYSA-N
XLogP11.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.59
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 164979817
tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165005962
(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
[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165049881
5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide
CID 165097996
N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide
CID 159487784
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164970274
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164988542
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165040110
ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 165096151

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165047815) is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is PEKCCNFNWYQTQI-ZFXMFRGYSA-N. The full InChI is InChI=1S/C23H19F6NO3.C18H12BrF6NO/c1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;19-13-2-3-14-9(7-13)1-4-15(14)26-16(27)10-5-11(17(20,21)22)8-12(6-10)18(23,24)25/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);2-3,5-8,15H,1,4H2,(H,26,27)/b8-4+;.
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 923.59 g/mol, XLogP of 11.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165047815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).