3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

C15H16F3N3O2 — CID 10520238

IUPAC3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)12-5-3-11(4-6-12)8-20-14(22)23-7-1-2-13-9-19-10-21-13/h3-6,9-10H,1-2,7-8H2,(H,19,21)(H,20,22)
InChIKeyKGXJHUVXYVKIPB-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.29
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 10520238) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID10520238
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)12-5-3-11(4-6-12)8-20-14(22)23-7-1-2-13-9-19-10-21-13/h3-6,9-10H,1-2,7-8H2,(H,19,21)(H,20,22)
InChIKeyKGXJHUVXYVKIPB-UHFFFAOYSA-N
XLogP3.29
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 10520238) is 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is KGXJHUVXYVKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)12-5-3-11(4-6-12)8-20-14(22)23-7-1-2-13-9-19-10-21-13/h3-6,9-10H,1-2,7-8H2,(H,19,21)(H,20,22).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 327.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 10520238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).