tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate

C31H37FN4O4 — CID 23396328

IUPACtert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C31H37FN4O4/c1-31(2,3)40-30(38)35-25-7-4-22(5-8-25)14-19-39-28-20-24(6-9-27(28)32)29(37)34-21-23-12-17-36(18-13-23)26-10-15-33-16-11-26/h4-11,15-16,20,23H,12-14,17-19,21H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyQXLYGSVBJIHLCV-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.84
Rot. Bonds9

About tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate (PubChem CID 23396328) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate
PubChem CID23396328
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Nametert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C31H37FN4O4/c1-31(2,3)40-30(38)35-25-7-4-22(5-8-25)14-19-39-28-20-24(6-9-27(28)32)29(37)34-21-23-12-17-36(18-13-23)26-10-15-33-16-11-26/h4-11,15-16,20,23H,12-14,17-19,21H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyQXLYGSVBJIHLCV-UHFFFAOYSA-N
XLogP5.84
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate (CID 23396328) is tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate?
The InChIKey is QXLYGSVBJIHLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-31(2,3)40-30(38)35-25-7-4-22(5-8-25)14-19-39-28-20-24(6-9-27(28)32)29(37)34-21-23-12-17-36(18-13-23)26-10-15-33-16-11-26/h4-11,15-16,20,23H,12-14,17-19,21H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate has a molecular weight of 548.66 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-fluoro-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]ethyl]phenyl]carbamate is sourced from PubChem (CID 23396328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).