4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide

C33H38F2N2O — CID 146200106

IUPAC4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2F)C(Nc2cc4c(cc2F)CCCCC4)CCCC3)cc1
InChIInChI=1S/C33H38F2N2O/c1-33(2,3)25-15-13-21(14-16-25)32(38)37-31-19-24-11-7-8-12-29(26(24)20-28(31)35)36-30-18-23-10-6-4-5-9-22(23)17-27(30)34/h13-20,29,36H,4-12H2,1-3H3,(H,37,38)
InChIKeyOWRBBCQZKSFJCY-UHFFFAOYSA-N
MW516.68 g/mol
LogP8.66
Rot. Bonds4

About 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide

4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide (PubChem CID 146200106) has the molecular formula C33H38F2N2O and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide
PubChem CID146200106
Molecular FormulaC33H38F2N2O
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2F)C(Nc2cc4c(cc2F)CCCCC4)CCCC3)cc1
InChIInChI=1S/C33H38F2N2O/c1-33(2,3)25-15-13-21(14-16-25)32(38)37-31-19-24-11-7-8-12-29(26(24)20-28(31)35)36-30-18-23-10-6-4-5-9-22(23)17-27(30)34/h13-20,29,36H,4-12H2,1-3H3,(H,37,38)
InChIKeyOWRBBCQZKSFJCY-UHFFFAOYSA-N
XLogP8.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide (CID 146200106) is 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2F)C(Nc2cc4c(cc2F)CCCCC4)CCCC3)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
The InChIKey is OWRBBCQZKSFJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N2O/c1-33(2,3)25-15-13-21(14-16-25)32(38)37-31-19-24-11-7-8-12-29(26(24)20-28(31)35)36-30-18-23-10-6-4-5-9-22(23)17-27(30)34/h13-20,29,36H,4-12H2,1-3H3,(H,37,38).
What are the key properties of 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide has a molecular weight of 516.68 g/mol, XLogP of 8.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-fluoro-5-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide is sourced from PubChem (CID 146200106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).