N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide

C25H28F3N5O2 — CID 10163271

IUPACN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3cccc(OC(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H28F3N5O2/c1-33(2)22-20-8-3-4-9-21(20)31-24(32-22)30-18-12-10-16(11-13-18)15-29-23(34)17-6-5-7-19(14-17)35-25(26,27)28/h3-9,14,16,18H,10-13,15H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyYLKYLPLYXLJPMM-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.00
Rot. Bonds7

About N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 10163271) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID10163271
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC NameN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3cccc(OC(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H28F3N5O2/c1-33(2)22-20-8-3-4-9-21(20)31-24(32-22)30-18-12-10-16(11-13-18)15-29-23(34)17-6-5-7-19(14-17)35-25(26,27)28/h3-9,14,16,18H,10-13,15H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyYLKYLPLYXLJPMM-UHFFFAOYSA-N
XLogP5.00
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide (CID 10163271) is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide is CN(C)c1nc(NC2CCC(CNC(=O)c3cccc(OC(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is YLKYLPLYXLJPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-33(2)22-20-8-3-4-9-21(20)31-24(32-22)30-18-12-10-16(11-13-18)15-29-23(34)17-6-5-7-19(14-17)35-25(26,27)28/h3-9,14,16,18H,10-13,15H2,1-2H3,(H,29,34)(H,30,31,32).
What are the key properties of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 487.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 10163271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).