tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate

C17H23F3N4O4 — CID 151966248

IUPACtert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2cnc(C(F)(F)F)nc2)OC1
InChIInChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(26)24-11-4-5-12(27-9-11)13(25)21-6-10-7-22-14(23-8-10)17(18,19)20/h7-8,11-12H,4-6,9H2,1-3H3,(H,21,25)(H,24,26)/t11-,12+/m1/s1
InChIKeyTZSKADUURMNLON-NEPJUHHUSA-N
MW404.39 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate (PubChem CID 151966248) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate
PubChem CID151966248
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2cnc(C(F)(F)F)nc2)OC1
InChIInChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(26)24-11-4-5-12(27-9-11)13(25)21-6-10-7-22-14(23-8-10)17(18,19)20/h7-8,11-12H,4-6,9H2,1-3H3,(H,21,25)(H,24,26)/t11-,12+/m1/s1
InChIKeyTZSKADUURMNLON-NEPJUHHUSA-N
XLogP2.18
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate
CID 150866994
[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid
CID 155093295
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
CID 138481224
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[3-(1,2-oxazol-5-ylmethylamino)cyclopentyl]carbamate
CID 106415109
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl N-[3-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]carbamate
CID 71991481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate (CID 151966248) is tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2cnc(C(F)(F)F)nc2)OC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate?
The InChIKey is TZSKADUURMNLON-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(26)24-11-4-5-12(27-9-11)13(25)21-6-10-7-22-14(23-8-10)17(18,19)20/h7-8,11-12H,4-6,9H2,1-3H3,(H,21,25)(H,24,26)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate has a molecular weight of 404.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate is sourced from PubChem (CID 151966248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).