3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C29H32F3N5O5S — CID 67409460

IUPAC3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)c(C)nc1C(=O)O
InChIInChI=1S/C29H32F3N5O5S/c1-17(2)21-7-5-20(6-8-21)15-33-27(38)24-16-36(26-19(4)34-25(28(39)40)18(3)35-26)13-14-37(24)43(41,42)23-11-9-22(10-12-23)29(30,31)32/h5-12,17,24H,13-16H2,1-4H3,(H,33,38)(H,39,40)/t24-/m1/s1
InChIKeyFIJCKZDDVJHBIV-XMMPIXPASA-N
MW619.67 g/mol
LogP4.13
Rot. Bonds8

About 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67409460) has the molecular formula C29H32F3N5O5S and a molecular weight of 619.67 g/mol. Its IUPAC name is 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID67409460
Molecular FormulaC29H32F3N5O5S
Molecular Weight619.67 g/mol
Exact Mass619.21
IUPAC Name3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)c(C)nc1C(=O)O
InChIInChI=1S/C29H32F3N5O5S/c1-17(2)21-7-5-20(6-8-21)15-33-27(38)24-16-36(26-19(4)34-25(28(39)40)18(3)35-26)13-14-37(24)43(41,42)23-11-9-22(10-12-23)29(30,31)32/h5-12,17,24H,13-16H2,1-4H3,(H,33,38)(H,39,40)/t24-/m1/s1
InChIKeyFIJCKZDDVJHBIV-XMMPIXPASA-N
XLogP4.13
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 67409460) is 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)c(C)nc1C(=O)O.
What is the InChIKey of 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is FIJCKZDDVJHBIV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F3N5O5S/c1-17(2)21-7-5-20(6-8-21)15-33-27(38)24-16-36(26-19(4)34-25(28(39)40)18(3)35-26)13-14-37(24)43(41,42)23-11-9-22(10-12-23)29(30,31)32/h5-12,17,24H,13-16H2,1-4H3,(H,33,38)(H,39,40)/t24-/m1/s1.
What are the key properties of 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 619.67 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67409460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).