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

C27H30ClF3N4O4S — CID 122504874

IUPAC3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC(N4CCCCC4)C3)c(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C27H30ClF3N4O4S/c1-2-40(37,38)25-7-6-20(28)10-19(25)14-35-17-32-23-11-18(24(39-27(29,30)31)12-22(23)26(35)36)13-33-15-21(16-33)34-8-4-3-5-9-34/h6-7,10-12,17,21H,2-5,8-9,13-16H2,1H3
InChIKeyNTCMOIYNQDPBAG-UHFFFAOYSA-N
MW599.08 g/mol
LogP4.46
Rot. Bonds8

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

3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 122504874) has the molecular formula C27H30ClF3N4O4S and a molecular weight of 599.08 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID122504874
Molecular FormulaC27H30ClF3N4O4S
Molecular Weight599.08 g/mol
Exact Mass598.16
IUPAC Name3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC(N4CCCCC4)C3)c(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C27H30ClF3N4O4S/c1-2-40(37,38)25-7-6-20(28)10-19(25)14-35-17-32-23-11-18(24(39-27(29,30)31)12-22(23)26(35)36)13-33-15-21(16-33)34-8-4-3-5-9-34/h6-7,10-12,17,21H,2-5,8-9,13-16H2,1H3
InChIKeyNTCMOIYNQDPBAG-UHFFFAOYSA-N
XLogP4.46
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042988
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042969
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 160634346
4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122504995
tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122505168
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 147933040
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine
CID 144834124
7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122504859
2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one
CID 118043062
2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide
CID 118042955

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one (CID 122504874) is 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC(N4CCCCC4)C3)c(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is NTCMOIYNQDPBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O4S/c1-2-40(37,38)25-7-6-20(28)10-19(25)14-35-17-32-23-11-18(24(39-27(29,30)31)12-22(23)26(35)36)13-33-15-21(16-33)34-8-4-3-5-9-34/h6-7,10-12,17,21H,2-5,8-9,13-16H2,1H3.
What are the key properties of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one?
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 599.08 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 122504874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).