tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate

C27H32ClF3N2O7S2 — CID 76667341

About tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate

tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate (PubChem CID 76667341) has the molecular formula C27H32ClF3N2O7S2 and a molecular weight of 653.14 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate
• PubChem CID: 76667341
• Molecular Formula: C27H32ClF3N2O7S2
• Molecular Weight: 653.14 g/mol
• Exact Mass: 652.13
• IUPAC Name: tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C#CCC(O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F
• InChI: InChI=1S/C27H32ClF3N2O7S2/c1-24(2,3)40-23(34)33-20-15-32-22(42(7,38)39)13-17(20)9-8-12-26(35,27(29,30)31)16-25(4,5)19-11-10-18(28)14-21(19)41(6,36)37/h10-11,13-15,35H,12,16H2,1-7H3,(H,33,34)
• InChIKey: WRIQKSDQCIAZMJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 139.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.14
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate (CID 76667341) is tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C#CCC(O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate?

The InChIKey is WRIQKSDQCIAZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O7S2/c1-24(2,3)40-23(34)33-20-15-32-22(42(7,38)39)13-17(20)9-8-12-26(35,27(29,30)31)16-25(4,5)19-11-10-18(28)14-21(19)41(6,36)37/h10-11,13-15,35H,12,16H2,1-7H3,(H,33,34).

What are the key properties of tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate?

tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate has a molecular weight of 653.14 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate is sourced from PubChem (CID 76667341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).