5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide

C29H29ClF3N5O2 — CID 142229593

About 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide

5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 142229593) has the molecular formula C29H29ClF3N5O2 and a molecular weight of 572.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide
• PubChem CID: 142229593
• Molecular Formula: C29H29ClF3N5O2
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.20
• IUPAC Name: 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide
• SMILES: CN(C)c1nc(NCC2CCC(NC(=O)c3cc(-c4ccc(Cl)cc4)oc3C(F)(F)F)CC2)nc2ccccc12
• InChI: InChI=1S/C29H29ClF3N5O2/c1-38(2)26-21-5-3-4-6-23(21)36-28(37-26)34-16-17-7-13-20(14-8-17)35-27(39)22-15-24(40-25(22)29(31,32)33)18-9-11-19(30)12-10-18/h3-6,9-12,15,17,20H,7-8,13-14,16H2,1-2H3,(H,35,39)(H,34,36,37)
• InChIKey: MLLJSGMZOLOEAJ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide (CID 142229593) is 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide is CN(C)c1nc(NCC2CCC(NC(=O)c3cc(-c4ccc(Cl)cc4)oc3C(F)(F)F)CC2)nc2ccccc12.

What is the InChIKey of 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide?

The InChIKey is MLLJSGMZOLOEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O2/c1-38(2)26-21-5-3-4-6-23(21)36-28(37-26)34-16-17-7-13-20(14-8-17)35-27(39)22-15-24(40-25(22)29(31,32)33)18-9-11-19(30)12-10-18/h3-6,9-12,15,17,20H,7-8,13-14,16H2,1-2H3,(H,35,39)(H,34,36,37).

What are the key properties of 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide?

5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 572.03 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 142229593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).