1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H46F2N6O5S — CID 46888948

IUPAC1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3C)CCN2)c1
InChIInChI=1S/C34H46F2N6O5S/c1-7-10-41(11-8-2)34(45)26-14-21(3)13-25(18-26)33(44)38-29(17-24-15-27(35)19-28(36)16-24)31(43)30-20-42(12-9-37-30)48(46,47)32-22(4)39-40(6)23(32)5/h13-16,18-19,29-31,37,43H,7-12,17,20H2,1-6H3,(H,38,44)/t29-,30+,31-/m0/s1
InChIKeyAGLLENADHFXJJA-YPKYBTACSA-N
MW688.84 g/mol
LogP3.25
Rot. Bonds13

About 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 46888948) has the molecular formula C34H46F2N6O5S and a molecular weight of 688.84 g/mol. Its IUPAC name is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID46888948
Molecular FormulaC34H46F2N6O5S
Molecular Weight688.84 g/mol
Exact Mass688.32
IUPAC Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3C)CCN2)c1
InChIInChI=1S/C34H46F2N6O5S/c1-7-10-41(11-8-2)34(45)26-14-21(3)13-25(18-26)33(44)38-29(17-24-15-27(35)19-28(36)16-24)31(43)30-20-42(12-9-37-30)48(46,47)32-22(4)39-40(6)23(32)5/h13-16,18-19,29-31,37,43H,7-12,17,20H2,1-6H3,(H,38,44)/t29-,30+,31-/m0/s1
InChIKeyAGLLENADHFXJJA-YPKYBTACSA-N
XLogP3.25
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.84
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 46888948) is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3C)CCN2)c1.
What is the InChIKey of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is AGLLENADHFXJJA-YPKYBTACSA-N. The full InChI is InChI=1S/C34H46F2N6O5S/c1-7-10-41(11-8-2)34(45)26-14-21(3)13-25(18-26)33(44)38-29(17-24-15-27(35)19-28(36)16-24)31(43)30-20-42(12-9-37-30)48(46,47)32-22(4)39-40(6)23(32)5/h13-16,18-19,29-31,37,43H,7-12,17,20H2,1-6H3,(H,38,44)/t29-,30+,31-/m0/s1.
What are the key properties of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 688.84 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 46888948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).