tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate

C21H29F2NO3S — CID 67130462

IUPACtert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C21H29F2NO3S/c1-20(2,3)27-19(26)24-12-9-18(25)16-5-4-6-17(13-16)28-14-15-7-10-21(22,23)11-8-15/h4-6,13,15H,7-12,14H2,1-3H3,(H,24,26)
InChIKeyZTNUIQIWVTVJMD-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate (PubChem CID 67130462) has the molecular formula C21H29F2NO3S and a molecular weight of 413.53 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate
PubChem CID67130462
Molecular FormulaC21H29F2NO3S
Molecular Weight413.53 g/mol
Exact Mass413.18
IUPAC Nametert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C21H29F2NO3S/c1-20(2,3)27-19(26)24-12-9-18(25)16-5-4-6-17(13-16)28-14-15-7-10-21(22,23)11-8-15/h4-6,13,15H,7-12,14H2,1-3H3,(H,24,26)
InChIKeyZTNUIQIWVTVJMD-UHFFFAOYSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate (CID 67130462) is tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate?
The InChIKey is ZTNUIQIWVTVJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO3S/c1-20(2,3)27-19(26)24-12-9-18(25)16-5-4-6-17(13-16)28-14-15-7-10-21(22,23)11-8-15/h4-6,13,15H,7-12,14H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate has a molecular weight of 413.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 67130462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).