tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C28H36F2N4O4S — CID 90044244

IUPACtert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCC(O)(CC)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36F2N4O4S/c1-6-28(37,7-2)17-10-11-20-19(15-17)31-25(32-24(35)22-13-12-21(39-22)23(29)30)34(20)16-18-9-8-14-33(18)26(36)38-27(3,4)5/h10-13,15,18,23,37H,6-9,14,16H2,1-5H3,(H,31,32,35)
InChIKeyMNPCDTCVTIFGAW-UHFFFAOYSA-N
MW562.68 g/mol
LogP6.69
Rot. Bonds8

About tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 90044244) has the molecular formula C28H36F2N4O4S and a molecular weight of 562.68 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID90044244
Molecular FormulaC28H36F2N4O4S
Molecular Weight562.68 g/mol
Exact Mass562.24
IUPAC Nametert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCC(O)(CC)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36F2N4O4S/c1-6-28(37,7-2)17-10-11-20-19(15-17)31-25(32-24(35)22-13-12-21(39-22)23(29)30)34(20)16-18-9-8-14-33(18)26(36)38-27(3,4)5/h10-13,15,18,23,37H,6-9,14,16H2,1-5H3,(H,31,32,35)
InChIKeyMNPCDTCVTIFGAW-UHFFFAOYSA-N
XLogP6.69
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 90044244) is tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is CCC(O)(CC)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MNPCDTCVTIFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O4S/c1-6-28(37,7-2)17-10-11-20-19(15-17)31-25(32-24(35)22-13-12-21(39-22)23(29)30)34(20)16-18-9-8-14-33(18)26(36)38-27(3,4)5/h10-13,15,18,23,37H,6-9,14,16H2,1-5H3,(H,31,32,35).
What are the key properties of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 562.68 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90044244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).