methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

C28H30F3N5O5S — CID 59703851

IUPACmethyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)cn1
InChIInChI=1S/C28H30F3N5O5S/c1-18(2)20-6-4-19(5-7-20)14-34-26(37)24-17-35(25-16-32-23(15-33-25)27(38)41-3)12-13-36(24)42(39,40)22-10-8-21(9-11-22)28(29,30)31/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37)/t24-/m1/s1
InChIKeyKMSSORPRFFZYBG-XMMPIXPASA-N
MW605.64 g/mol
LogP3.60
Rot. Bonds8

About methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59703851) has the molecular formula C28H30F3N5O5S and a molecular weight of 605.64 g/mol. Its IUPAC name is methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59703851
Molecular FormulaC28H30F3N5O5S
Molecular Weight605.64 g/mol
Exact Mass605.19
IUPAC Namemethyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)cn1
InChIInChI=1S/C28H30F3N5O5S/c1-18(2)20-6-4-19(5-7-20)14-34-26(37)24-17-35(25-16-32-23(15-33-25)27(38)41-3)12-13-36(24)42(39,40)22-10-8-21(9-11-22)28(29,30)31/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37)/t24-/m1/s1
InChIKeyKMSSORPRFFZYBG-XMMPIXPASA-N
XLogP3.60
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59703851) is methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)cn1.
What is the InChIKey of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is KMSSORPRFFZYBG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30F3N5O5S/c1-18(2)20-6-4-19(5-7-20)14-34-26(37)24-17-35(25-16-32-23(15-33-25)27(38)41-3)12-13-36(24)42(39,40)22-10-8-21(9-11-22)28(29,30)31/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37)/t24-/m1/s1.
What are the key properties of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 605.64 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59703851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).