tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide

C112H155F6N9O14S — CID 161274953

IUPACtert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCCC2=O)cc1.CC(C)(C)c1ccc2c(c1)N(C(=O)C(F)(F)F)CCO2.CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CCO2.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(OCCN2CCCC2=O)c1.CC(C)(C)c1cccc(OCCN2CCOCC2)c1.CN(C(=O)C(F)(F)F)c1cccc(C(C)(C)C)n1
InChIInChI=1S/C16H22N2O2.C16H23NO2.C16H25NO2.C14H16F3NO2.C14H19NO.C13H19NO3S.C12H15F3N2O.C11H16O/c1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)13-6-4-7-14(12-13)19-11-10-17-9-5-8-15(17)18;1-16(2,3)14-5-4-6-15(13-14)19-12-9-17-7-10-18-11-8-17;1-13(2,3)9-4-5-11-10(8-9)18(6-7-20-11)12(19)14(15,16)17;1-14(2,3)11-6-8-12(9-7-11)15-10-4-5-13(15)16;1-13(2,3)10-5-6-12-11(9-10)14(7-8-17-12)18(4,15)16;1-11(2,3)8-6-5-7-9(16-8)17(4)10(18)12(13,14)15;1-11(2,3)10-6-4-5-9(7-10)8-12/h7-10H,1-6H3;4,6-7,12H,5,8-11H2,1-3H3;4-6,13H,7-12H2,1-3H3;4-5,8H,6-7H2,1-3H3;6-9H,4-5,10H2,1-3H3;5-6,9H,7-8H2,1-4H3;5-7H,1-4H3;4-7,12H,8H2,1-3H3
InChIKeyVEHUMYPVCKHYBM-UHFFFAOYSA-N
MW1997.58 g/mol
LogP23.70
Rot. Bonds12

About tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide

tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 161274953) has the molecular formula C112H155F6N9O14S and a molecular weight of 1997.58 g/mol. Its IUPAC name is tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound Nametert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID161274953
Molecular FormulaC112H155F6N9O14S
Molecular Weight1997.58 g/mol
Exact Mass1996.13
IUPAC Nametert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCCC2=O)cc1.CC(C)(C)c1ccc2c(c1)N(C(=O)C(F)(F)F)CCO2.CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CCO2.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(OCCN2CCCC2=O)c1.CC(C)(C)c1cccc(OCCN2CCOCC2)c1.CN(C(=O)C(F)(F)F)c1cccc(C(C)(C)C)n1
InChIInChI=1S/C16H22N2O2.C16H23NO2.C16H25NO2.C14H16F3NO2.C14H19NO.C13H19NO3S.C12H15F3N2O.C11H16O/c1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)13-6-4-7-14(12-13)19-11-10-17-9-5-8-15(17)18;1-16(2,3)14-5-4-6-15(13-14)19-12-9-17-7-10-18-11-8-17;1-13(2,3)9-4-5-11-10(8-9)18(6-7-20-11)12(19)14(15,16)17;1-14(2,3)11-6-8-12(9-7-11)15-10-4-5-13(15)16;1-13(2,3)10-5-6-12-11(9-10)14(7-8-17-12)18(4,15)16;1-11(2,3)8-6-5-7-9(16-8)17(4)10(18)12(13,14)15;1-11(2,3)10-6-4-5-9(7-10)8-12/h7-10H,1-6H3;4,6-7,12H,5,8-11H2,1-3H3;4-6,13H,7-12H2,1-3H3;4-5,8H,6-7H2,1-3H3;6-9H,4-5,10H2,1-3H3;5-6,9H,7-8H2,1-4H3;5-7H,1-4H3;4-7,12H,8H2,1-3H3
InChIKeyVEHUMYPVCKHYBM-UHFFFAOYSA-N
XLogP23.70
TPSA245.25 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001997.58
LogP ≤ 523.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;5-tert-butyl-1-methylindazole;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-[3-(3-tert-butylphenoxy)propyl]imidazole;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 160853119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide (CID 161274953) is tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide is CC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCCC2=O)cc1.CC(C)(C)c1ccc2c(c1)N(C(=O)C(F)(F)F)CCO2.CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CCO2.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(OCCN2CCCC2=O)c1.CC(C)(C)c1cccc(OCCN2CCOCC2)c1.CN(C(=O)C(F)(F)F)c1cccc(C(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is VEHUMYPVCKHYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.C16H23NO2.C16H25NO2.C14H16F3NO2.C14H19NO.C13H19NO3S.C12H15F3N2O.C11H16O/c1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)13-6-4-7-14(12-13)19-11-10-17-9-5-8-15(17)18;1-16(2,3)14-5-4-6-15(13-14)19-12-9-17-7-10-18-11-8-17;1-13(2,3)9-4-5-11-10(8-9)18(6-7-20-11)12(19)14(15,16)17;1-14(2,3)11-6-8-12(9-7-11)15-10-4-5-13(15)16;1-13(2,3)10-5-6-12-11(9-10)14(7-8-17-12)18(4,15)16;1-11(2,3)8-6-5-7-9(16-8)17(4)10(18)12(13,14)15;1-11(2,3)10-6-4-5-9(7-10)8-12/h7-10H,1-6H3;4,6-7,12H,5,8-11H2,1-3H3;4-6,13H,7-12H2,1-3H3;4-5,8H,6-7H2,1-3H3;6-9H,4-5,10H2,1-3H3;5-6,9H,7-8H2,1-4H3;5-7H,1-4H3;4-7,12H,8H2,1-3H3.
What are the key properties of tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide?
tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 1997.58 g/mol, XLogP of 23.70, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-tert-butylindazole-1-carboxylate;1-(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone;6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;(3-tert-butylphenyl)methanol;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 161274953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).