N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide

C27H20F7N3O2 — CID 155168303

IUPACN-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESNc1cc(F)ccc1NC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F7N3O2/c28-19-4-7-23(21(35)13-19)36-24(38)8-2-14-1-5-20-15(9-14)3-6-22(20)37-25(39)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h1-2,4-5,7-13,22H,3,6,35H2,(H,36,38)(H,37,39)/b8-2+
InChIKeyDRUIMWCGDOXZEB-KRXBUXKQSA-N
MW551.46 g/mol
LogP6.51
Rot. Bonds5

About N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide

N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 155168303) has the molecular formula C27H20F7N3O2 and a molecular weight of 551.46 g/mol. Its IUPAC name is N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID155168303
Molecular FormulaC27H20F7N3O2
Molecular Weight551.46 g/mol
Exact Mass551.14
IUPAC NameN-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESNc1cc(F)ccc1NC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F7N3O2/c28-19-4-7-23(21(35)13-19)36-24(38)8-2-14-1-5-20-15(9-14)3-6-22(20)37-25(39)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h1-2,4-5,7-13,22H,3,6,35H2,(H,36,38)(H,37,39)/b8-2+
InChIKeyDRUIMWCGDOXZEB-KRXBUXKQSA-N
XLogP6.51
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of 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) is N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide is Nc1cc(F)ccc1NC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DRUIMWCGDOXZEB-KRXBUXKQSA-N. The full InChI is InChI=1S/C27H20F7N3O2/c28-19-4-7-23(21(35)13-19)36-24(38)8-2-14-1-5-20-15(9-14)3-6-22(20)37-25(39)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h1-2,4-5,7-13,22H,3,6,35H2,(H,36,38)(H,37,39)/b8-2+.
What are the key properties of N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 551.46 g/mol, XLogP of 6.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 155168303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).