1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C101H110F8N8O16S4 — CID 165090539

IUPAC1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESC=C1N(CC)c2cc(C(=O)CC3(C)CCS(=O)(=O)CC3)ccc2N1c1cccc(OC(F)F)c1.C=C1N(CC)c2cc(C(=O)CC3(C)CS(=O)(=O)C3)ccc2N1c1cccc(OC(F)F)c1.C=C1N(c2cccc(OC(F)F)c2)c2ccc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cc2N1C1CCC1.C=C1N(c2cccc(OC(F)F)c2)c2ccc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cc2N1C1CCCC1
InChIInChI=1S/C27H30F2N2O4S.C26H28F2N2O4S.C25H28F2N2O4S.C23H24F2N2O4S/c1-18-30(20-6-3-4-7-20)24-14-19(25(32)16-27(2)12-13-36(33,34)17-27)10-11-23(24)31(18)21-8-5-9-22(15-21)35-26(28)29;1-17-29(19-5-3-6-19)23-13-18(24(31)15-26(2)11-12-35(32,33)16-26)9-10-22(23)30(17)20-7-4-8-21(14-20)34-25(27)28;1-4-28-17(2)29(19-6-5-7-20(15-19)33-24(26)27)21-9-8-18(14-22(21)28)23(30)16-25(3)10-12-34(31,32)13-11-25;1-4-26-15(2)27(17-6-5-7-18(11-17)31-22(24)25)19-9-8-16(10-20(19)26)21(28)12-23(3)13-32(29,30)14-23/h5,8-11,14-15,20,26H,1,3-4,6-7,12-13,16-17H2,2H3;4,7-10,13-14,19,25H,1,3,5-6,11-12,15-16H2,2H3;5-9,14-15,24H,2,4,10-13,16H2,1,3H3;5-11,22H,2,4,12-14H2,1,3H3/t27-;26-;;/m00../s1
InChIKeyWPVFGACETDPBKZ-ZUYCTXLPSA-N
MW1972.28 g/mol
LogP21.99
Rot. Bonds28

About 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 165090539) has the molecular formula C101H110F8N8O16S4 and a molecular weight of 1972.28 g/mol. Its IUPAC name is 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
PubChem CID165090539
Molecular FormulaC101H110F8N8O16S4
Molecular Weight1972.28 g/mol
Exact Mass1970.68
IUPAC Name1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESC=C1N(CC)c2cc(C(=O)CC3(C)CCS(=O)(=O)CC3)ccc2N1c1cccc(OC(F)F)c1.C=C1N(CC)c2cc(C(=O)CC3(C)CS(=O)(=O)C3)ccc2N1c1cccc(OC(F)F)c1.C=C1N(c2cccc(OC(F)F)c2)c2ccc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cc2N1C1CCC1.C=C1N(c2cccc(OC(F)F)c2)c2ccc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cc2N1C1CCCC1
InChIInChI=1S/C27H30F2N2O4S.C26H28F2N2O4S.C25H28F2N2O4S.C23H24F2N2O4S/c1-18-30(20-6-3-4-7-20)24-14-19(25(32)16-27(2)12-13-36(33,34)17-27)10-11-23(24)31(18)21-8-5-9-22(15-21)35-26(28)29;1-17-29(19-5-3-6-19)23-13-18(24(31)15-26(2)11-12-35(32,33)16-26)9-10-22(23)30(17)20-7-4-8-21(14-20)34-25(27)28;1-4-28-17(2)29(19-6-5-7-20(15-19)33-24(26)27)21-9-8-18(14-22(21)28)23(30)16-25(3)10-12-34(31,32)13-11-25;1-4-26-15(2)27(17-6-5-7-18(11-17)31-22(24)25)19-9-8-16(10-20(19)26)21(28)12-23(3)13-32(29,30)14-23/h5,8-11,14-15,20,26H,1,3-4,6-7,12-13,16-17H2,2H3;4,7-10,13-14,19,25H,1,3,5-6,11-12,15-16H2,2H3;5-9,14-15,24H,2,4,10-13,16H2,1,3H3;5-11,22H,2,4,12-14H2,1,3H3/t27-;26-;;/m00../s1
InChIKeyWPVFGACETDPBKZ-ZUYCTXLPSA-N
XLogP21.99
TPSA267.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.28
LogP ≤ 521.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 165090539) is 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is C=C1N(CC)c2cc(C(=O)CC3(C)CCS(=O)(=O)CC3)ccc2N1c1cccc(OC(F)F)c1.C=C1N(CC)c2cc(C(=O)CC3(C)CS(=O)(=O)C3)ccc2N1c1cccc(OC(F)F)c1.C=C1N(c2cccc(OC(F)F)c2)c2ccc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cc2N1C1CCC1.C=C1N(c2cccc(OC(F)F)c2)c2ccc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cc2N1C1CCCC1.
What is the InChIKey of 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The InChIKey is WPVFGACETDPBKZ-ZUYCTXLPSA-N. The full InChI is InChI=1S/C27H30F2N2O4S.C26H28F2N2O4S.C25H28F2N2O4S.C23H24F2N2O4S/c1-18-30(20-6-3-4-7-20)24-14-19(25(32)16-27(2)12-13-36(33,34)17-27)10-11-23(24)31(18)21-8-5-9-22(15-21)35-26(28)29;1-17-29(19-5-3-6-19)23-13-18(24(31)15-26(2)11-12-35(32,33)16-26)9-10-22(23)30(17)20-7-4-8-21(14-20)34-25(27)28;1-4-28-17(2)29(19-6-5-7-20(15-19)33-24(26)27)21-9-8-18(14-22(21)28)23(30)16-25(3)10-12-34(31,32)13-11-25;1-4-26-15(2)27(17-6-5-7-18(11-17)31-22(24)25)19-9-8-16(10-20(19)26)21(28)12-23(3)13-32(29,30)14-23/h5,8-11,14-15,20,26H,1,3-4,6-7,12-13,16-17H2,2H3;4,7-10,13-14,19,25H,1,3,5-6,11-12,15-16H2,2H3;5-9,14-15,24H,2,4,10-13,16H2,1,3H3;5-11,22H,2,4,12-14H2,1,3H3/t27-;26-;;/m00../s1.
What are the key properties of 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 1972.28 g/mol, XLogP of 21.99, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 165090539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).