8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one

C26H29Cl2F3N4O3S — CID 122505122

IUPAC8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)9-17(22)13-35-15-32-24-19(25(35)36)10-21(26(29,30)31)20(23(24)28)14-34-8-7-16(12-34)11-33(2)3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1
InChIKeyRFKBDJGYQAVSII-MRXNPFEDSA-N
MW605.51 g/mol
LogP4.95
Rot. Bonds8

About 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505122) has the molecular formula C26H29Cl2F3N4O3S and a molecular weight of 605.51 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505122
Molecular FormulaC26H29Cl2F3N4O3S
Molecular Weight605.51 g/mol
Exact Mass604.13
IUPAC Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)9-17(22)13-35-15-32-24-19(25(35)36)10-21(26(29,30)31)20(23(24)28)14-34-8-7-16(12-34)11-33(2)3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1
InChIKeyRFKBDJGYQAVSII-MRXNPFEDSA-N
XLogP4.95
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122505122) is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is RFKBDJGYQAVSII-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)9-17(22)13-35-15-32-24-19(25(35)36)10-21(26(29,30)31)20(23(24)28)14-34-8-7-16(12-34)11-33(2)3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 605.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).