benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate

C30H31F4N3O6 — CID 122503461

IUPACbenzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)(c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C30H31F4N3O6/c1-27(2,3)43-25(38)35-17-29(40,30(32,33)34)24-23-20(14-22(36-24)19-10-12-21(31)13-11-19)15-28(4,42-23)37-26(39)41-16-18-8-6-5-7-9-18/h5-14,40H,15-17H2,1-4H3,(H,35,38)(H,37,39)
InChIKeyHIOWTJRWXWJPJO-UHFFFAOYSA-N
MW605.59 g/mol
LogP5.74
Rot. Bonds7

About benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate

benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate (PubChem CID 122503461) has the molecular formula C30H31F4N3O6 and a molecular weight of 605.59 g/mol. Its IUPAC name is benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate
PubChem CID122503461
Molecular FormulaC30H31F4N3O6
Molecular Weight605.59 g/mol
Exact Mass605.21
IUPAC Namebenzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)(c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C30H31F4N3O6/c1-27(2,3)43-25(38)35-17-29(40,30(32,33)34)24-23-20(14-22(36-24)19-10-12-21(31)13-11-19)15-28(4,42-23)37-26(39)41-16-18-8-6-5-7-9-18/h5-14,40H,15-17H2,1-4H3,(H,35,38)(H,37,39)
InChIKeyHIOWTJRWXWJPJO-UHFFFAOYSA-N
XLogP5.74
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate (CID 122503461) is benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)NCC(O)(c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2)C(F)(F)F.
What is the InChIKey of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The InChIKey is HIOWTJRWXWJPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N3O6/c1-27(2,3)43-25(38)35-17-29(40,30(32,33)34)24-23-20(14-22(36-24)19-10-12-21(31)13-11-19)15-28(4,42-23)37-26(39)41-16-18-8-6-5-7-9-18/h5-14,40H,15-17H2,1-4H3,(H,35,38)(H,37,39).
What are the key properties of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate?
benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate has a molecular weight of 605.59 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 122503461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).