N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C28H24ClF4N5O2 — CID 122534369

About N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 122534369) has the molecular formula C28H24ClF4N5O2 and a molecular weight of 573.98 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 122534369
• Molecular Formula: C28H24ClF4N5O2
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.16
• IUPAC Name: N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: O=C(NC1CC(F)CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C28H24ClF4N5O2/c29-23-14-34-27(38-24(23)22-10-7-15-3-1-2-4-21(15)22)37-20-12-17(30)11-19(13-20)35-25(39)16-5-8-18(9-6-16)36-26(40)28(31,32)33/h1-6,8-10,14,17,19-20H,7,11-13H2,(H,35,39)(H,36,40)(H,34,37,38)
• InChIKey: LSAOPZQXRBBVNX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 122534369) is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is O=C(NC1CC(F)CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(NC(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is LSAOPZQXRBBVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N5O2/c29-23-14-34-27(38-24(23)22-10-7-15-3-1-2-4-21(15)22)37-20-12-17(30)11-19(13-20)35-25(39)16-5-8-18(9-6-16)36-26(40)28(31,32)33/h1-6,8-10,14,17,19-20H,7,11-13H2,(H,35,39)(H,36,40)(H,34,37,38).

What are the key properties of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 573.98 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 122534369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).