benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid

C83H86F6N10O10S3 — CID 158041932

IUPACbenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)NCC2)C(=O)OCc1ccccc1)C(C)(C)C.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C41H45F2N5O5S.C36H37F2N5O3S.C6H4F2O2S/c1-25(40(2,3)4)47(38(50)52-24-26-11-9-8-10-12-26)23-27-13-16-31-30(21-27)44-37(45-36(49)34-18-17-33(54-34)35(42)43)48(31)29-15-14-28-19-20-46(32(28)22-29)39(51)53-41(5,6)7;1-22(36(2,3)4)42(35(45)46-21-23-8-6-5-7-9-23)20-24-10-13-29-28(18-24)40-34(41-33(44)31-15-14-30(47-31)32(37)38)43(29)26-12-11-25-16-17-39-27(25)19-26;7-5(8)3-1-2-4(11-3)6(9)10/h8-18,21-22,25,35H,19-20,23-24H2,1-7H3,(H,44,45,49);5-15,18-19,22,32,39H,16-17,20-21H2,1-4H3,(H,40,41,44);1-2,5H,(H,9,10)/t25-;22-;/m00./s1
InChIKeyFILMVWMRQKHRCN-NYHYEHQXSA-N
MW1593.85 g/mol
LogP21.35
Rot. Bonds20

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid (PubChem CID 158041932) has the molecular formula C83H86F6N10O10S3 and a molecular weight of 1593.85 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid
PubChem CID158041932
Molecular FormulaC83H86F6N10O10S3
Molecular Weight1593.85 g/mol
Exact Mass1592.56
IUPAC Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)NCC2)C(=O)OCc1ccccc1)C(C)(C)C.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C41H45F2N5O5S.C36H37F2N5O3S.C6H4F2O2S/c1-25(40(2,3)4)47(38(50)52-24-26-11-9-8-10-12-26)23-27-13-16-31-30(21-27)44-37(45-36(49)34-18-17-33(54-34)35(42)43)48(31)29-15-14-28-19-20-46(32(28)22-29)39(51)53-41(5,6)7;1-22(36(2,3)4)42(35(45)46-21-23-8-6-5-7-9-23)20-24-10-13-29-28(18-24)40-34(41-33(44)31-15-14-30(47-31)32(37)38)43(29)26-12-11-25-16-17-39-27(25)19-26;7-5(8)3-1-2-4(11-3)6(9)10/h8-18,21-22,25,35H,19-20,23-24H2,1-7H3,(H,44,45,49);5-15,18-19,22,32,39H,16-17,20-21H2,1-4H3,(H,40,41,44);1-2,5H,(H,9,10)/t25-;22-;/m00./s1
InChIKeyFILMVWMRQKHRCN-NYHYEHQXSA-N
XLogP21.35
TPSA231.79 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.85
LogP ≤ 521.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid 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

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 90077539
benzyl N-[[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290594
tert-butyl 2-((5-(((benzyloxycarbonyl)((S)-3,3-dimethylbutan-2-yl)amino)methyl)-2-(5-(difluoromethyl)thiophene-2-carboxamido)-1H-benzo[d]imidazol-1-yl)methyl)pyrrolidine-1-carboxylate
CID 118290601
Tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[3,3-dimethylbutan-2-yl(phenylmethoxycarbonyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118290602
benzyl(2-(5-(difluoromethyl)thiophene-2-carboxamido)-1-(pyrrolidin-2-ylmethyl)-1H-benzo[d]imidazol-5-yl)-methyl((S)-3,3-dimethylbutan-2-yl)carbamate
CID 118290612
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate
CID 123376632
Tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate
CID 126737582
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate
CID 126737583
benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
CID 126738046
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate
CID 126738047
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate
CID 126738048
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]carbamate
CID 126738052

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid (CID 158041932) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)NCC2)C(=O)OCc1ccccc1)C(C)(C)C.O=C(O)c1ccc(C(F)F)s1.
What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is FILMVWMRQKHRCN-NYHYEHQXSA-N. The full InChI is InChI=1S/C41H45F2N5O5S.C36H37F2N5O3S.C6H4F2O2S/c1-25(40(2,3)4)47(38(50)52-24-26-11-9-8-10-12-26)23-27-13-16-31-30(21-27)44-37(45-36(49)34-18-17-33(54-34)35(42)43)48(31)29-15-14-28-19-20-46(32(28)22-29)39(51)53-41(5,6)7;1-22(36(2,3)4)42(35(45)46-21-23-8-6-5-7-9-23)20-24-10-13-29-28(18-24)40-34(41-33(44)31-15-14-30(47-31)32(37)38)43(29)26-12-11-25-16-17-39-27(25)19-26;7-5(8)3-1-2-4(11-3)6(9)10/h8-18,21-22,25,35H,19-20,23-24H2,1-7H3,(H,44,45,49);5-15,18-19,22,32,39H,16-17,20-21H2,1-4H3,(H,40,41,44);1-2,5H,(H,9,10)/t25-;22-;/m00./s1.
What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid?
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 1593.85 g/mol, XLogP of 21.35, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 158041932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).