methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate

C22H33F3N4O5 — CID 152885979

IUPACmethyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
SMILESCOC[C@@H]1CCC[C@H](C(=O)N(C2CC2)[C@H](C)c2cn(CCCNC(=O)OC)c(C(F)(F)F)n2)O1
InChIInChI=1S/C22H33F3N4O5/c1-14(29(15-8-9-15)19(30)18-7-4-6-16(34-18)13-32-2)17-12-28(20(27-17)22(23,24)25)11-5-10-26-21(31)33-3/h12,14-16,18H,4-11,13H2,1-3H3,(H,26,31)/t14-,16+,18-/m1/s1
InChIKeyUCMTUWQASHURFW-UWWQBHOKSA-N
MW490.52 g/mol
LogP3.28
Rot. Bonds10

About methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate

methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (PubChem CID 152885979) has the molecular formula C22H33F3N4O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
PubChem CID152885979
Molecular FormulaC22H33F3N4O5
Molecular Weight490.52 g/mol
Exact Mass490.24
IUPAC Namemethyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
SMILESCOC[C@@H]1CCC[C@H](C(=O)N(C2CC2)[C@H](C)c2cn(CCCNC(=O)OC)c(C(F)(F)F)n2)O1
InChIInChI=1S/C22H33F3N4O5/c1-14(29(15-8-9-15)19(30)18-7-4-6-16(34-18)13-32-2)17-12-28(20(27-17)22(23,24)25)11-5-10-26-21(31)33-3/h12,14-16,18H,4-11,13H2,1-3H3,(H,26,31)/t14-,16+,18-/m1/s1
InChIKeyUCMTUWQASHURFW-UWWQBHOKSA-N
XLogP3.28
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (CID 152885979) is methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is COC[C@@H]1CCC[C@H](C(=O)N(C2CC2)[C@H](C)c2cn(CCCNC(=O)OC)c(C(F)(F)F)n2)O1.
What is the InChIKey of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The InChIKey is UCMTUWQASHURFW-UWWQBHOKSA-N. The full InChI is InChI=1S/C22H33F3N4O5/c1-14(29(15-8-9-15)19(30)18-7-4-6-16(34-18)13-32-2)17-12-28(20(27-17)22(23,24)25)11-5-10-26-21(31)33-3/h12,14-16,18H,4-11,13H2,1-3H3,(H,26,31)/t14-,16+,18-/m1/s1.
What are the key properties of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate has a molecular weight of 490.52 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 152885979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).