tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate

C23H24F3N3O4S — CID 131728126

IUPACtert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3ccc(S(C)(=O)=O)cc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O4S/c1-23(2,3)33-22(30)28-19-11-29-20-7-12(34(4,31)32)5-6-18(20)27-21(29)9-14(19)13-8-16(25)17(26)10-15(13)24/h5-8,10,14,19H,9,11H2,1-4H3,(H,28,30)/t14-,19+/m1/s1
InChIKeyYXWXZOZJMCFLBF-KUHUBIRLSA-N
MW495.52 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate

tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate (PubChem CID 131728126) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate
PubChem CID131728126
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Nametert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3ccc(S(C)(=O)=O)cc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O4S/c1-23(2,3)33-22(30)28-19-11-29-20-7-12(34(4,31)32)5-6-18(20)27-21(29)9-14(19)13-8-16(25)17(26)10-15(13)24/h5-8,10,14,19H,9,11H2,1-4H3,(H,28,30)/t14-,19+/m1/s1
InChIKeyYXWXZOZJMCFLBF-KUHUBIRLSA-N
XLogP4.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate (CID 131728126) is tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1Cn2c(nc3ccc(S(C)(=O)=O)cc32)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate?
The InChIKey is YXWXZOZJMCFLBF-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-23(2,3)33-22(30)28-19-11-29-20-7-12(34(4,31)32)5-6-18(20)27-21(29)9-14(19)13-8-16(25)17(26)10-15(13)24/h5-8,10,14,19H,9,11H2,1-4H3,(H,28,30)/t14-,19+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate?
tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate has a molecular weight of 495.52 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]carbamate is sourced from PubChem (CID 131728126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).