2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide

C31H33F2N3O2 — CID 142955349

IUPAC2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESC/C(=N\c1ccc2c(c1)C(NC(=O)c1ccc(-c3ccccc3F)cc1F)CC2)N(C)CCOC1(C)CC1
InChIInChI=1S/C31H33F2N3O2/c1-20(36(3)16-17-38-31(2)14-15-31)34-23-11-8-21-10-13-29(26(21)19-23)35-30(37)25-12-9-22(18-28(25)33)24-6-4-5-7-27(24)32/h4-9,11-12,18-19,29H,10,13-17H2,1-3H3,(H,35,37)/b34-20+
InChIKeyLVXUTCUJZQYERC-QXUDOOCXSA-N
MW517.62 g/mol
LogP6.60
Rot. Bonds8

About 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide

2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 142955349) has the molecular formula C31H33F2N3O2 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID142955349
Molecular FormulaC31H33F2N3O2
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Name2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESC/C(=N\c1ccc2c(c1)C(NC(=O)c1ccc(-c3ccccc3F)cc1F)CC2)N(C)CCOC1(C)CC1
InChIInChI=1S/C31H33F2N3O2/c1-20(36(3)16-17-38-31(2)14-15-31)34-23-11-8-21-10-13-29(26(21)19-23)35-30(37)25-12-9-22(18-28(25)33)24-6-4-5-7-27(24)32/h4-9,11-12,18-19,29H,10,13-17H2,1-3H3,(H,35,37)/b34-20+
InChIKeyLVXUTCUJZQYERC-QXUDOOCXSA-N
XLogP6.60
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 142955349) is 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide is C/C(=N\c1ccc2c(c1)C(NC(=O)c1ccc(-c3ccccc3F)cc1F)CC2)N(C)CCOC1(C)CC1.
What is the InChIKey of 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is LVXUTCUJZQYERC-QXUDOOCXSA-N. The full InChI is InChI=1S/C31H33F2N3O2/c1-20(36(3)16-17-38-31(2)14-15-31)34-23-11-8-21-10-13-29(26(21)19-23)35-30(37)25-12-9-22(18-28(25)33)24-6-4-5-7-27(24)32/h4-9,11-12,18-19,29H,10,13-17H2,1-3H3,(H,35,37)/b34-20+.
What are the key properties of 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide?
2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 517.62 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-fluorophenyl)-N-[6-[1-[methyl-[2-(1-methylcyclopropyl)oxyethyl]amino]ethylideneamino]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 142955349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).