ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate

C19H23F3N4O2 — CID 169401666

IUPACethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(CCN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C19H23F3N4O2/c1-2-28-18(27)17-16(23-25-24-17)14-5-3-4-13(12-14)6-9-26-10-7-15(8-11-26)19(20,21)22/h3-5,12,15H,2,6-11H2,1H3,(H,23,24,25)
InChIKeyYFXRRKPYWMFWOO-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.47
Rot. Bonds6

About ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401666) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169401666
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Nameethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(CCN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C19H23F3N4O2/c1-2-28-18(27)17-16(23-25-24-17)14-5-3-4-13(12-14)6-9-26-10-7-15(8-11-26)19(20,21)22/h3-5,12,15H,2,6-11H2,1H3,(H,23,24,25)
InChIKeyYFXRRKPYWMFWOO-UHFFFAOYSA-N
XLogP3.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate (CID 169401666) is ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(CCN2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is YFXRRKPYWMFWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-2-28-18(27)17-16(23-25-24-17)14-5-3-4-13(12-14)6-9-26-10-7-15(8-11-26)19(20,21)22/h3-5,12,15H,2,6-11H2,1H3,(H,23,24,25).
What are the key properties of ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).