1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene

C168H269F7N12O3S — CID 157170813

About 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene

1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene (PubChem CID 157170813) has the molecular formula C168H269F7N12O3S and a molecular weight of 2670.13 g/mol. Its IUPAC name is 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene
• PubChem CID: 157170813
• Molecular Formula: C168H269F7N12O3S
• Molecular Weight: 2670.13 g/mol
• Exact Mass: 2668.09
• IUPAC Name: 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene
• SMILES: C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)CCn1cccn1.CCCCCc1ccccn1.CCCCN(CCC)c1ncccn1.FC(F)(F)c1ccccc1OCc1ccccc1.Fc1cccc(CN2CCCC2)c1.Fc1cnc2c(c1)C=CC2.O=C(NC1CC1)c1ccccc1F.O=C(NC1CCCCC1)c1ccccc1F.c1ccc(CC2CCCC2)nc1.c1ccc2[nH]ccc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C14H11F3O.C13H16FNO.C11H14FN.C11H19N3.C11H15N.C10H10FNO.C10H15N.C8H6FN.C8H14N2.C8H7N.C8H6S.11C5H12.CH4/c15-14(16,17)12-8-4-5-9-13(12)18-10-11-6-2-1-3-7-11;14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10;12-11-5-3-4-10(8-11)9-13-6-1-2-7-13;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-2-6-10(5-1)9-11-7-3-4-8-12-11;11-9-4-2-1-3-8(9)10(13)12-7-5-6-7;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-8(2)4-7-10-6-3-5-9-10;2*1-2-4-8-7(3-1)5-6-9-8;11*1-5(2,3)4;/h1-9H,10H2;4-5,8-10H,1-3,6-7H2,(H,15,16);3-5,8H,1-2,6-7,9H2;6-8H,3-5,9-10H2,1-2H3;3-4,7-8,10H,1-2,5-6,9H2;1-4,7H,5-6H2,(H,12,13);5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3,5-6,8H,4,7H2,1-2H3;1-6,9H;1-6H;11*1-4H3;1H4
• InChIKey: ANLCXZIFZIAMPC-UHFFFAOYSA-N
• XLogP: 51.43
• TPSA: 171.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2670.13
LogP ≤ 5	51.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene?

The IUPAC name of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene (CID 157170813) is 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene.

What is the SMILES notation for 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene?

The canonical SMILES for 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene is C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)CCn1cccn1.CCCCCc1ccccn1.CCCCN(CCC)c1ncccn1.FC(F)(F)c1ccccc1OCc1ccccc1.Fc1cccc(CN2CCCC2)c1.Fc1cnc2c(c1)C=CC2.O=C(NC1CC1)c1ccccc1F.O=C(NC1CCCCC1)c1ccccc1F.c1ccc(CC2CCCC2)nc1.c1ccc2[nH]ccc2c1.c1ccc2sccc2c1.

What is the InChIKey of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene?

The InChIKey is ANLCXZIFZIAMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O.C13H16FNO.C11H14FN.C11H19N3.C11H15N.C10H10FNO.C10H15N.C8H6FN.C8H14N2.C8H7N.C8H6S.11C5H12.CH4/c15-14(16,17)12-8-4-5-9-13(12)18-10-11-6-2-1-3-7-11;14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10;12-11-5-3-4-10(8-11)9-13-6-1-2-7-13;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-2-6-10(5-1)9-11-7-3-4-8-12-11;11-9-4-2-1-3-8(9)10(13)12-7-5-6-7;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-8(2)4-7-10-6-3-5-9-10;2*1-2-4-8-7(3-1)5-6-9-8;11*1-5(2,3)4;/h1-9H,10H2;4-5,8-10H,1-3,6-7H2,(H,15,16);3-5,8H,1-2,6-7,9H2;6-8H,3-5,9-10H2,1-2H3;3-4,7-8,10H,1-2,5-6,9H2;1-4,7H,5-6H2,(H,12,13);5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3,5-6,8H,4,7H2,1-2H3;1-6,9H;1-6H;11*1-4H3;1H4.

What are the key properties of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene?

1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene has a molecular weight of 2670.13 g/mol, XLogP of 51.43, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;N-cyclohexyl-2-fluorobenzamide;2-(cyclopentylmethyl)pyridine;N-cyclopropyl-2-fluorobenzamide;undecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;1H-indole;methane;1-(3-methylbutyl)pyrazole;2-pentylpyridine;1-phenylmethoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 157170813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).