[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid

C12H15F3N4O4 — CID 155093295

IUPAC[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](C(=O)NCc2ncc(C(F)(F)F)[nH]2)OC1
InChIInChI=1S/C12H15F3N4O4/c13-12(14,15)8-3-16-9(19-8)4-17-10(20)7-2-1-6(5-23-7)18-11(21)22/h3,6-7,18H,1-2,4-5H2,(H,16,19)(H,17,20)(H,21,22)/t6-,7+/m1/s1
InChIKeyMMWRLODXWHKFAV-RQJHMYQMSA-N
MW336.27 g/mol
LogP0.86
Rot. Bonds4

About [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid

[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid (PubChem CID 155093295) has the molecular formula C12H15F3N4O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid
PubChem CID155093295
Molecular FormulaC12H15F3N4O4
Molecular Weight336.27 g/mol
Exact Mass336.10
IUPAC Name[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](C(=O)NCc2ncc(C(F)(F)F)[nH]2)OC1
InChIInChI=1S/C12H15F3N4O4/c13-12(14,15)8-3-16-9(19-8)4-17-10(20)7-2-1-6(5-23-7)18-11(21)22/h3,6-7,18H,1-2,4-5H2,(H,16,19)(H,17,20)(H,21,22)/t6-,7+/m1/s1
InChIKeyMMWRLODXWHKFAV-RQJHMYQMSA-N
XLogP0.86
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid (CID 155093295) is [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid is O=C(O)N[C@@H]1CC[C@@H](C(=O)NCc2ncc(C(F)(F)F)[nH]2)OC1.
What is the InChIKey of [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid?
The InChIKey is MMWRLODXWHKFAV-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H15F3N4O4/c13-12(14,15)8-3-16-9(19-8)4-17-10(20)7-2-1-6(5-23-7)18-11(21)22/h3,6-7,18H,1-2,4-5H2,(H,16,19)(H,17,20)(H,21,22)/t6-,7+/m1/s1.
What are the key properties of [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid?
[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid has a molecular weight of 336.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 155093295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).