tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate

C30H31F4N3O5S — CID 67201038

IUPACtert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(Cc3ccc(OC(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H31F4N3O5S/c1-5-6-27-35-25-17-22(11-16-26(25)36(27)19-28(38)42-29(2,3)4)37(43(39,40)24-14-9-21(31)10-15-24)18-20-7-12-23(13-8-20)41-30(32,33)34/h7-17H,5-6,18-19H2,1-4H3
InChIKeyGWRXWUMQVRTLDA-UHFFFAOYSA-N
MW621.65 g/mol
LogP6.76
Rot. Bonds10

About tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate

tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate (PubChem CID 67201038) has the molecular formula C30H31F4N3O5S and a molecular weight of 621.65 g/mol. Its IUPAC name is tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate
PubChem CID67201038
Molecular FormulaC30H31F4N3O5S
Molecular Weight621.65 g/mol
Exact Mass621.19
IUPAC Nametert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(Cc3ccc(OC(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H31F4N3O5S/c1-5-6-27-35-25-17-22(11-16-26(25)36(27)19-28(38)42-29(2,3)4)37(43(39,40)24-14-9-21(31)10-15-24)18-20-7-12-23(13-8-20)41-30(32,33)34/h7-17H,5-6,18-19H2,1-4H3
InChIKeyGWRXWUMQVRTLDA-UHFFFAOYSA-N
XLogP6.76
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate (CID 67201038) is tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate is CCCc1nc2cc(N(Cc3ccc(OC(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate?
The InChIKey is GWRXWUMQVRTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N3O5S/c1-5-6-27-35-25-17-22(11-16-26(25)36(27)19-28(38)42-29(2,3)4)37(43(39,40)24-14-9-21(31)10-15-24)18-20-7-12-23(13-8-20)41-30(32,33)34/h7-17H,5-6,18-19H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate?
tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate has a molecular weight of 621.65 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetate is sourced from PubChem (CID 67201038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).