2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C20H23F3N4O3S — CID 135515967

IUPAC2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(NC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1CCCC2
InChIInChI=1S/C20H23F3N4O3S/c21-20(22,23)13-4-3-5-15(12-13)31(29,30)27-10-8-14(9-11-27)24-19-25-17-7-2-1-6-16(17)18(28)26-19/h3-5,12,14H,1-2,6-11H2,(H2,24,25,26,28)
InChIKeyBTNNABAMNLCDQX-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.93
Rot. Bonds4

About 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135515967) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135515967
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(NC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1CCCC2
InChIInChI=1S/C20H23F3N4O3S/c21-20(22,23)13-4-3-5-15(12-13)31(29,30)27-10-8-14(9-11-27)24-19-25-17-7-2-1-6-16(17)18(28)26-19/h3-5,12,14H,1-2,6-11H2,(H2,24,25,26,28)
InChIKeyBTNNABAMNLCDQX-UHFFFAOYSA-N
XLogP2.93
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135515967) is 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(NC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1CCCC2.
What is the InChIKey of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is BTNNABAMNLCDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c21-20(22,23)13-4-3-5-15(12-13)31(29,30)27-10-8-14(9-11-27)24-19-25-17-7-2-1-6-16(17)18(28)26-19/h3-5,12,14H,1-2,6-11H2,(H2,24,25,26,28).
What are the key properties of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 456.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135515967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).