[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C19H18F7N5O2 — CID 129136169

IUPAC[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCN(C)CC1(F)CN(OC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C19H18F7N5O2/c1-29(2)8-17(20)9-31(10-17)33-15(32)3-4-30-11-27-16(28-30)12-5-13(18(21,22)23)7-14(6-12)19(24,25)26/h3-7,11H,8-10H2,1-2H3/b4-3-
InChIKeyZGWRLYCGHQKVEC-ARJAWSKDSA-N
MW481.37 g/mol
LogP3.50
Rot. Bonds6

About [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 129136169) has the molecular formula C19H18F7N5O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID129136169
Molecular FormulaC19H18F7N5O2
Molecular Weight481.37 g/mol
Exact Mass481.13
IUPAC Name[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCN(C)CC1(F)CN(OC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C19H18F7N5O2/c1-29(2)8-17(20)9-31(10-17)33-15(32)3-4-30-11-27-16(28-30)12-5-13(18(21,22)23)7-14(6-12)19(24,25)26/h3-7,11H,8-10H2,1-2H3/b4-3-
InChIKeyZGWRLYCGHQKVEC-ARJAWSKDSA-N
XLogP3.50
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 129136169) is [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CN(C)CC1(F)CN(OC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is ZGWRLYCGHQKVEC-ARJAWSKDSA-N. The full InChI is InChI=1S/C19H18F7N5O2/c1-29(2)8-17(20)9-31(10-17)33-15(32)3-4-30-11-27-16(28-30)12-5-13(18(21,22)23)7-14(6-12)19(24,25)26/h3-7,11H,8-10H2,1-2H3/b4-3-.
What are the key properties of [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 481.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 129136169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).