tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

C99H121Cl3F12N14O18S2 — CID 161489055

About tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (PubChem CID 161489055) has the molecular formula C99H121Cl3F12N14O18S2 and a molecular weight of 2193.61 g/mol. Its IUPAC name is tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.

Molecular Properties

• Compound Name: tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
• PubChem CID: 161489055
• Molecular Formula: C99H121Cl3F12N14O18S2
• Molecular Weight: 2193.61 g/mol
• Exact Mass: 2190.73
• IUPAC Name: tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(COCC(F)(F)F)c1)NC2=O.Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)Cl.Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(COCC(F)(F)F)c1)NC2=O.ClCCl.O=C1NC(c2cccc(COCC(F)(F)F)c2)=NC12CCNCC2.[C-]#[N+]C1(NC(=O)c2cccc(COCC(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H33F3N4O5S.2C21H26F3N3O4.C16H18F3N3O2.C12H16ClNO3S.CH2Cl2/c1-19-15-23(25(36)34(2)3)8-7-21(19)9-14-41(38,39)35-12-10-27(11-13-35)26(37)32-24(33-27)22-6-4-5-20(16-22)17-40-18-28(29,30)31;1-19(2,3)31-18(29)27-9-7-20(8-10-27)17(28)25-16(26-20)15-6-4-5-14(11-15)12-30-13-21(22,23)24;1-19(2,3)31-18(29)27-10-8-20(25-4,9-11-27)26-17(28)16-7-5-6-15(12-16)13-30-14-21(22,23)24;17-16(18,19)10-24-9-11-2-1-3-12(8-11)13-21-14(23)15(22-13)4-6-20-7-5-15;1-9-8-11(12(15)14(2)3)5-4-10(9)6-7-18(13,16)17;2-1-3/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,32,33,37);4-6,11H,7-10,12-13H2,1-3H3,(H,25,26,28);5-7,12H,8-11,13-14H2,1-3H3,(H,26,28);1-3,8,20H,4-7,9-10H2,(H,21,22,23);4-5,8H,6-7H2,1-3H3;1H2
• InChIKey: WFJDXQVTXIFULT-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 378.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.61
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

The IUPAC name of tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (CID 161489055) is tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.

What is the SMILES notation for tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

The canonical SMILES for tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(COCC(F)(F)F)c1)NC2=O.Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)Cl.Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(COCC(F)(F)F)c1)NC2=O.ClCCl.O=C1NC(c2cccc(COCC(F)(F)F)c2)=NC12CCNCC2.[C-]#[N+]C1(NC(=O)c2cccc(COCC(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

The InChIKey is WFJDXQVTXIFULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O5S.2C21H26F3N3O4.C16H18F3N3O2.C12H16ClNO3S.CH2Cl2/c1-19-15-23(25(36)34(2)3)8-7-21(19)9-14-41(38,39)35-12-10-27(11-13-35)26(37)32-24(33-27)22-6-4-5-20(16-22)17-40-18-28(29,30)31;1-19(2,3)31-18(29)27-9-7-20(8-10-27)17(28)25-16(26-20)15-6-4-5-14(11-15)12-30-13-21(22,23)24;1-19(2,3)31-18(29)27-10-8-20(25-4,9-11-27)26-17(28)16-7-5-6-15(12-16)13-30-14-21(22,23)24;17-16(18,19)10-24-9-11-2-1-3-12(8-11)13-21-14(23)15(22-13)4-6-20-7-5-15;1-9-8-11(12(15)14(2)3)5-4-10(9)6-7-18(13,16)17;2-1-3/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,32,33,37);4-6,11H,7-10,12-13H2,1-3H3,(H,25,26,28);5-7,12H,8-11,13-14H2,1-3H3,(H,26,28);1-3,8,20H,4-7,9-10H2,(H,21,22,23);4-5,8H,6-7H2,1-3H3;1H2.

What are the key properties of tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide has a molecular weight of 2193.61 g/mol, XLogP of 15.61, 26 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-isocyano-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]piperidine-1-carboxylate;tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride;2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N,3-trimethyl-4-[2-[[4-oxo-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 161489055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).