3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride

C64H67Cl3F6N8O2S2 — CID 158935170

IUPAC3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)NCCCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(OC)c2)CCC3)c(F)c1.COc1cc(C2CCCc3nc(SCc4c(F)cc(CCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.Cl
InChIInChI=1S/C32H33ClF3N5OS.C32H33ClF3N3OS.ClH/c1-38-31(37)39-14-4-5-19-15-26(35)24(27(36)16-19)18-43-32-40-28-7-3-6-23(20-8-13-25(33)29(17-20)42-2)30(28)41(32)22-11-9-21(34)10-12-22;1-38(2)15-5-6-20-16-27(35)25(28(36)17-20)19-41-32-37-29-8-4-7-24(21-9-14-26(33)30(18-21)40-3)31(29)39(32)23-12-10-22(34)11-13-23;/h8-13,15-17,23H,3-7,14,18H2,1-2H3,(H3,37,38,39);9-14,16-18,24H,4-8,15,19H2,1-3H3;1H
InChIKeyNIFHCWKRBUFXQF-UHFFFAOYSA-N
MW1264.77 g/mol
LogP15.81
Rot. Bonds20

About 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride

3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride (PubChem CID 158935170) has the molecular formula C64H67Cl3F6N8O2S2 and a molecular weight of 1264.77 g/mol. Its IUPAC name is 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride.

Molecular Properties

Compound Name3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride
PubChem CID158935170
Molecular FormulaC64H67Cl3F6N8O2S2
Molecular Weight1264.77 g/mol
Exact Mass1262.38
IUPAC Name3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)NCCCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(OC)c2)CCC3)c(F)c1.COc1cc(C2CCCc3nc(SCc4c(F)cc(CCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.Cl
InChIInChI=1S/C32H33ClF3N5OS.C32H33ClF3N3OS.ClH/c1-38-31(37)39-14-4-5-19-15-26(35)24(27(36)16-19)18-43-32-40-28-7-3-6-23(20-8-13-25(33)29(17-20)42-2)30(28)41(32)22-11-9-21(34)10-12-22;1-38(2)15-5-6-20-16-27(35)25(28(36)17-20)19-41-32-37-29-8-4-7-24(21-9-14-26(33)30(18-21)40-3)31(29)39(32)23-12-10-22(34)11-13-23;/h8-13,15-17,23H,3-7,14,18H2,1-2H3,(H3,37,38,39);9-14,16-18,24H,4-8,15,19H2,1-3H3;1H
InChIKeyNIFHCWKRBUFXQF-UHFFFAOYSA-N
XLogP15.81
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.77
LogP ≤ 515.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride?
The IUPAC name of 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride (CID 158935170) is 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride.
What is the SMILES notation for 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride?
The canonical SMILES for 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride is C/N=C(\N)NCCCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(OC)c2)CCC3)c(F)c1.COc1cc(C2CCCc3nc(SCc4c(F)cc(CCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.Cl.
What is the InChIKey of 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride?
The InChIKey is NIFHCWKRBUFXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5OS.C32H33ClF3N3OS.ClH/c1-38-31(37)39-14-4-5-19-15-26(35)24(27(36)16-19)18-43-32-40-28-7-3-6-23(20-8-13-25(33)29(17-20)42-2)30(28)41(32)22-11-9-21(34)10-12-22;1-38(2)15-5-6-20-16-27(35)25(28(36)17-20)19-41-32-37-29-8-4-7-24(21-9-14-26(33)30(18-21)40-3)31(29)39(32)23-12-10-22(34)11-13-23;/h8-13,15-17,23H,3-7,14,18H2,1-2H3,(H3,37,38,39);9-14,16-18,24H,4-8,15,19H2,1-3H3;1H.
What are the key properties of 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride?
3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride has a molecular weight of 1264.77 g/mol, XLogP of 15.81, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-N,N-dimethylpropan-1-amine;1-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine;hydrochloride is sourced from PubChem (CID 158935170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).