8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one

C25H27Cl2F3N4O4S — CID 118042988

IUPAC8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H](NC)C3)c(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C25H27Cl2F3N4O4S/c1-3-39(36,37)21-7-6-16(26)9-15(21)11-34-14-32-23-18(24(34)35)10-20(38-25(28,29)30)19(22(23)27)13-33-8-4-5-17(12-33)31-2/h6-7,9-10,14,17,31H,3-5,8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyIPQDJLFTWZFDIQ-KRWDZBQOSA-N
MW607.48 g/mol
LogP4.63
Rot. Bonds8

About 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 118042988) has the molecular formula C25H27Cl2F3N4O4S and a molecular weight of 607.48 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID118042988
Molecular FormulaC25H27Cl2F3N4O4S
Molecular Weight607.48 g/mol
Exact Mass606.11
IUPAC Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H](NC)C3)c(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C25H27Cl2F3N4O4S/c1-3-39(36,37)21-7-6-16(26)9-15(21)11-34-14-32-23-18(24(34)35)10-20(38-25(28,29)30)19(22(23)27)13-33-8-4-5-17(12-33)31-2/h6-7,9-10,14,17,31H,3-5,8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyIPQDJLFTWZFDIQ-KRWDZBQOSA-N
XLogP4.63
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one (CID 118042988) is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H](NC)C3)c(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is IPQDJLFTWZFDIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27Cl2F3N4O4S/c1-3-39(36,37)21-7-6-16(26)9-15(21)11-34-14-32-23-18(24(34)35)10-20(38-25(28,29)30)19(22(23)27)13-33-8-4-5-17(12-33)31-2/h6-7,9-10,14,17,31H,3-5,8,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 607.48 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 118042988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).