(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

C44H34F12N2O6 — CID 165024556

IUPAC(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
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6NO3.C21H15F6NO3/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;22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19(31)28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(29)30/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);1-2,4,6-10,17H,3,5H2,(H,28,31)(H,29,30)/b8-4+;6-2+
InChIKeyLRDFUEJMRWXGHA-BLVBKPNNSA-N
MW914.74 g/mol
LogP10.96
Rot. Bonds9

About (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

(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 (PubChem CID 165024556) has the molecular formula C44H34F12N2O6 and a molecular weight of 914.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165024556
Molecular FormulaC44H34F12N2O6
Molecular Weight914.74 g/mol
Exact Mass914.22
IUPAC Name(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
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6NO3.C21H15F6NO3/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;22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19(31)28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(29)30/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);1-2,4,6-10,17H,3,5H2,(H,28,31)(H,29,30)/b8-4+;6-2+
InChIKeyLRDFUEJMRWXGHA-BLVBKPNNSA-N
XLogP10.96
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.74
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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

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;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-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
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
N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 165012858
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-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168323
(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)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 155181037
[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 175182544
[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
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is LRDFUEJMRWXGHA-BLVBKPNNSA-N. The full InChI is InChI=1S/C23H19F6NO3.C21H15F6NO3/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;22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19(31)28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(29)30/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);1-2,4,6-10,17H,3,5H2,(H,28,31)(H,29,30)/b8-4+;6-2+.
What are the key properties of (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?
(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 has a molecular weight of 914.74 g/mol, XLogP of 10.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165024556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).