4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one

C29H28F3N3O6S — CID 118726691

IUPAC4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1
InChIInChI=1S/C29H28F3N3O6S/c1-19-15-26-24(35(28(37)18-41-26)17-25(36)20-3-9-23(40-2)10-4-20)16-27(19)42(38,39)34-13-11-33(12-14-34)22-7-5-21(6-8-22)29(30,31)32/h3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyJPQPNHYUWMOFEF-UHFFFAOYSA-N
MW603.62 g/mol
LogP4.14
Rot. Bonds7

About 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one

4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one (PubChem CID 118726691) has the molecular formula C29H28F3N3O6S and a molecular weight of 603.62 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one
PubChem CID118726691
Molecular FormulaC29H28F3N3O6S
Molecular Weight603.62 g/mol
Exact Mass603.17
IUPAC Name4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1
InChIInChI=1S/C29H28F3N3O6S/c1-19-15-26-24(35(28(37)18-41-26)17-25(36)20-3-9-23(40-2)10-4-20)16-27(19)42(38,39)34-13-11-33(12-14-34)22-7-5-21(6-8-22)29(30,31)32/h3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyJPQPNHYUWMOFEF-UHFFFAOYSA-N
XLogP4.14
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one (CID 118726691) is 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one is COc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one?
The InChIKey is JPQPNHYUWMOFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O6S/c1-19-15-26-24(35(28(37)18-41-26)17-25(36)20-3-9-23(40-2)10-4-20)16-27(19)42(38,39)34-13-11-33(12-14-34)22-7-5-21(6-8-22)29(30,31)32/h3-10,15-16H,11-14,17-18H2,1-2H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one?
4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one has a molecular weight of 603.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 118726691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).