[(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate

C11H16F3N3O2 — CID 175285931

IUPAC[(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate
SMILESC[C@@H](CC(C)(C)OC(N)=O)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H16F3N3O2/c1-6(4-10(2,3)19-9(15)18)8-16-5-7(17-8)11(12,13)14/h5-6H,4H2,1-3H3,(H2,15,18)(H,16,17)/t6-/m0/s1
InChIKeyUMQLTDDUYDVCRF-LURJTMIESA-N
MW279.26 g/mol
LogP2.80
Rot. Bonds4

About [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate

[(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate (PubChem CID 175285931) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate.

Molecular Properties

Compound Name[(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate
PubChem CID175285931
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name[(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate
SMILESC[C@@H](CC(C)(C)OC(N)=O)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H16F3N3O2/c1-6(4-10(2,3)19-9(15)18)8-16-5-7(17-8)11(12,13)14/h5-6H,4H2,1-3H3,(H2,15,18)(H,16,17)/t6-/m0/s1
InChIKeyUMQLTDDUYDVCRF-LURJTMIESA-N
XLogP2.80
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 4-(4-methyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67434961
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate
CID 58431251
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl 4-(4-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112094
tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 67113145
[1-(4-Trifluoromethyl-1H-imidazol-2-yl)-cyclopropyl]-carbamic acid tert-butyl ester
CID 67389842
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid
CID 68895551
Tert-butyl (s)-2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70648864
tert-butyl N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71280414
(S)-tert-butyl 1-(5-(trifluoromethyl)-1H-imidazol-2-yl)ethylcarbamate
CID 71280415

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate?
The IUPAC name of [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate (CID 175285931) is [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate.
What is the SMILES notation for [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate?
The canonical SMILES for [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate is C[C@@H](CC(C)(C)OC(N)=O)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate?
The InChIKey is UMQLTDDUYDVCRF-LURJTMIESA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-6(4-10(2,3)19-9(15)18)8-16-5-7(17-8)11(12,13)14/h5-6H,4H2,1-3H3,(H2,15,18)(H,16,17)/t6-/m0/s1.
What are the key properties of [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate?
[(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate has a molecular weight of 279.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentan-2-yl] carbamate is sourced from PubChem (CID 175285931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).