tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate

C23H33F3N2O3 — CID 59487190

IUPACtert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCN(C1CCOCC1)C1CCC(c2ccc(NC(=O)OC(C)(C)C)cc2C(F)(F)F)C1
InChIInChI=1S/C23H33F3N2O3/c1-22(2,3)31-21(29)27-16-6-8-19(20(14-16)23(24,25)26)15-5-7-18(13-15)28(4)17-9-11-30-12-10-17/h6,8,14-15,17-18H,5,7,9-13H2,1-4H3,(H,27,29)
InChIKeyKCGZTVRFZIULDF-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 59487190) has the molecular formula C23H33F3N2O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
PubChem CID59487190
Molecular FormulaC23H33F3N2O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Nametert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCN(C1CCOCC1)C1CCC(c2ccc(NC(=O)OC(C)(C)C)cc2C(F)(F)F)C1
InChIInChI=1S/C23H33F3N2O3/c1-22(2,3)31-21(29)27-16-6-8-19(20(14-16)23(24,25)26)15-5-7-18(13-15)28(4)17-9-11-30-12-10-17/h6,8,14-15,17-18H,5,7,9-13H2,1-4H3,(H,27,29)
InChIKeyKCGZTVRFZIULDF-UHFFFAOYSA-N
XLogP5.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate (CID 59487190) is tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate is CN(C1CCOCC1)C1CCC(c2ccc(NC(=O)OC(C)(C)C)cc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is KCGZTVRFZIULDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O3/c1-22(2,3)31-21(29)27-16-6-8-19(20(14-16)23(24,25)26)15-5-7-18(13-15)28(4)17-9-11-30-12-10-17/h6,8,14-15,17-18H,5,7,9-13H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[methyl(oxan-4-yl)amino]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59487190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).