N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H27F6N5O5S — CID 158339800

IUPACN-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(N2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F3N5O3S.C2HF3O2/c1-30(2)21-19-5-3-4-6-20(19)28-22(29-21)31-13-11-16(12-14-31)15-27-35(32,33)18-9-7-17(8-10-18)34-23(24,25)26;3-2(4,5)1(6)7/h3-10,16,27H,11-15H2,1-2H3;(H,6,7)
InChIKeyGGZXHMLMBNFOKE-UHFFFAOYSA-N
MW623.58 g/mol
LogP4.42
Rot. Bonds7

About N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158339800) has the molecular formula C25H27F6N5O5S and a molecular weight of 623.58 g/mol. Its IUPAC name is N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID158339800
Molecular FormulaC25H27F6N5O5S
Molecular Weight623.58 g/mol
Exact Mass623.16
IUPAC NameN-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(N2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F3N5O3S.C2HF3O2/c1-30(2)21-19-5-3-4-6-20(19)28-22(29-21)31-13-11-16(12-14-31)15-27-35(32,33)18-9-7-17(8-10-18)34-23(24,25)26;3-2(4,5)1(6)7/h3-10,16,27H,11-15H2,1-2H3;(H,6,7)
InChIKeyGGZXHMLMBNFOKE-UHFFFAOYSA-N
XLogP4.42
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 158339800) is N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(N2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGZXHMLMBNFOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S.C2HF3O2/c1-30(2)21-19-5-3-4-6-20(19)28-22(29-21)31-13-11-16(12-14-31)15-27-35(32,33)18-9-7-17(8-10-18)34-23(24,25)26;3-2(4,5)1(6)7/h3-10,16,27H,11-15H2,1-2H3;(H,6,7).
What are the key properties of N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 623.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158339800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).