[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C41H46F4N8O6 — CID 122528313

IUPAC[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCNC(=O)C(F)(F)C(F)(F)c1nc(-c2ccc(NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)NC(C)C)cc4C)cc3)NC(=O)C3CCC(CNC(=O)O)CC3)cc2)n[nH]1
InChIInChI=1S/C41H46F4N8O6/c1-22(2)48-35(55)29-15-18-31(23(3)19-29)26-9-5-24(6-10-26)20-32(50-34(54)28-11-7-25(8-12-28)21-47-39(58)59)36(56)49-30-16-13-27(14-17-30)33-51-37(53-52-33)40(42,43)41(44,45)38(57)46-4/h5-6,9-10,13-19,22,25,28,32,47H,7-8,11-12,20-21H2,1-4H3,(H,46,57)(H,48,55)(H,49,56)(H,50,54)(H,58,59)(H,51,52,53)/t25?,28?,32-/m0/s1
InChIKeyHPBFFFDRLPMWEB-LTAYYBSLSA-N
MW822.86 g/mol
LogP5.80
Rot. Bonds15

About [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122528313) has the molecular formula C41H46F4N8O6 and a molecular weight of 822.86 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
PubChem CID122528313
Molecular FormulaC41H46F4N8O6
Molecular Weight822.86 g/mol
Exact Mass822.35
IUPAC Name[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCNC(=O)C(F)(F)C(F)(F)c1nc(-c2ccc(NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)NC(C)C)cc4C)cc3)NC(=O)C3CCC(CNC(=O)O)CC3)cc2)n[nH]1
InChIInChI=1S/C41H46F4N8O6/c1-22(2)48-35(55)29-15-18-31(23(3)19-29)26-9-5-24(6-10-26)20-32(50-34(54)28-11-7-25(8-12-28)21-47-39(58)59)36(56)49-30-16-13-27(14-17-30)33-51-37(53-52-33)40(42,43)41(44,45)38(57)46-4/h5-6,9-10,13-19,22,25,28,32,47H,7-8,11-12,20-21H2,1-4H3,(H,46,57)(H,48,55)(H,49,56)(H,50,54)(H,58,59)(H,51,52,53)/t25?,28?,32-/m0/s1
InChIKeyHPBFFFDRLPMWEB-LTAYYBSLSA-N
XLogP5.80
TPSA207.30 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.86
LogP ≤ 55.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122528313) is [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is CNC(=O)C(F)(F)C(F)(F)c1nc(-c2ccc(NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)NC(C)C)cc4C)cc3)NC(=O)C3CCC(CNC(=O)O)CC3)cc2)n[nH]1.
What is the InChIKey of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is HPBFFFDRLPMWEB-LTAYYBSLSA-N. The full InChI is InChI=1S/C41H46F4N8O6/c1-22(2)48-35(55)29-15-18-31(23(3)19-29)26-9-5-24(6-10-26)20-32(50-34(54)28-11-7-25(8-12-28)21-47-39(58)59)36(56)49-30-16-13-27(14-17-30)33-51-37(53-52-33)40(42,43)41(44,45)38(57)46-4/h5-6,9-10,13-19,22,25,28,32,47H,7-8,11-12,20-21H2,1-4H3,(H,46,57)(H,48,55)(H,49,56)(H,50,54)(H,58,59)(H,51,52,53)/t25?,28?,32-/m0/s1.
What are the key properties of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 822.86 g/mol, XLogP of 5.80, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122528313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).