N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C29H30F3N5O3S — CID 98046744

About N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 98046744) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• PubChem CID: 98046744
• Molecular Formula: C29H30F3N5O3S
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.20
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• SMILES: COc1ccccc1CNc1nc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C29H30F3N5O3S/c1-20(36-15-17-37(18-16-36)41(38,39)23-13-11-22(12-14-23)29(30,31)32)27-34-25-9-5-4-8-24(25)28(35-27)33-19-21-7-3-6-10-26(21)40-2/h3-14,20H,15-19H2,1-2H3,(H,33,34,35)/t20-/m1/s1
• InChIKey: YQCFXGHVDPORPQ-HXUWFJFHSA-N
• XLogP: 5.34
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 98046744) is N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is COc1ccccc1CNc1nc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The InChIKey is YQCFXGHVDPORPQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-20(36-15-17-37(18-16-36)41(38,39)23-13-11-22(12-14-23)29(30,31)32)27-34-25-9-5-4-8-24(25)28(35-27)33-19-21-7-3-6-10-26(21)40-2/h3-14,20H,15-19H2,1-2H3,(H,33,34,35)/t20-/m1/s1.

What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 585.65 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 98046744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).