tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C41H54ClF4N7O7S — CID 163413859

About tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 163413859) has the molecular formula C41H54ClF4N7O7S and a molecular weight of 900.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 163413859
• Molecular Formula: C41H54ClF4N7O7S
• Molecular Weight: 900.44 g/mol
• Exact Mass: 899.34
• IUPAC Name: tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1NC(=O)OC(C)(C)C.CN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
• InChI: InChI=1S/C25H26ClF4N5O3S.C16H28N2O4/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23;1-15(2,3)21-13(19)17-11-9-7-8-10-12(11)18-14(20)22-16(4,5)6/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34);7-8,11-12H,9-10H2,1-6H3,(H,17,19)(H,18,20)/t19-,21-,24+;11-,12-/m00/s1
• InChIKey: ACSZOVRIKKMYMS-BHNJYYRVSA-N
• XLogP: 7.99
• TPSA: 184.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.44
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 163413859) is tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1NC(=O)OC(C)(C)C.CN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.

What is the InChIKey of tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is ACSZOVRIKKMYMS-BHNJYYRVSA-N. The full InChI is InChI=1S/C25H26ClF4N5O3S.C16H28N2O4/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23;1-15(2,3)21-13(19)17-11-9-7-8-10-12(11)18-14(20)22-16(4,5)6/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34);7-8,11-12H,9-10H2,1-6H3,(H,17,19)(H,18,20)/t19-,21-,24+;11-,12-/m00/s1.

What are the key properties of tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 900.44 g/mol, XLogP of 7.99, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 163413859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).