[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid

C18H14F7N5O3 — CID 89402093

IUPAC[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1(F)CN(C(=O)C=Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C18H14F7N5O3/c1-28(15(32)33)16(19)7-29(8-16)13(31)2-3-30-9-26-14(27-30)10-4-11(17(20,21)22)6-12(5-10)18(23,24)25/h2-6,9H,7-8H2,1H3,(H,32,33)
InChIKeyKGDCUWAXTXKHBD-UHFFFAOYSA-N
MW481.33 g/mol
LogP3.57
Rot. Bonds4

About [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid

[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid (PubChem CID 89402093) has the molecular formula C18H14F7N5O3 and a molecular weight of 481.33 g/mol. Its IUPAC name is [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid
PubChem CID89402093
Molecular FormulaC18H14F7N5O3
Molecular Weight481.33 g/mol
Exact Mass481.10
IUPAC Name[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1(F)CN(C(=O)C=Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C18H14F7N5O3/c1-28(15(32)33)16(19)7-29(8-16)13(31)2-3-30-9-26-14(27-30)10-4-11(17(20,21)22)6-12(5-10)18(23,24)25/h2-6,9H,7-8H2,1H3,(H,32,33)
InChIKeyKGDCUWAXTXKHBD-UHFFFAOYSA-N
XLogP3.57
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid (CID 89402093) is [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid is CN(C(=O)O)C1(F)CN(C(=O)C=Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid?
The InChIKey is KGDCUWAXTXKHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7N5O3/c1-28(15(32)33)16(19)7-29(8-16)13(31)2-3-30-9-26-14(27-30)10-4-11(17(20,21)22)6-12(5-10)18(23,24)25/h2-6,9H,7-8H2,1H3,(H,32,33).
What are the key properties of [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid?
[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid has a molecular weight of 481.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 89402093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).