1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone

C19H22F3N5O2 — CID 166099155

IUPAC1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2C(C)=O)nc1C
InChIInChI=1S/C19H22F3N5O2/c1-11-17(15-7-6-13(19(20,21)22)9-16(15)29-3)25-26-18(24-11)23-10-14-5-4-8-27(14)12(2)28/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyZDYDOQIIPKOTHB-AWEZNQCLSA-N
MW409.41 g/mol
LogP3.30
Rot. Bonds5

About 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 166099155) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID166099155
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2C(C)=O)nc1C
InChIInChI=1S/C19H22F3N5O2/c1-11-17(15-7-6-13(19(20,21)22)9-16(15)29-3)25-26-18(24-11)23-10-14-5-4-8-27(14)12(2)28/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyZDYDOQIIPKOTHB-AWEZNQCLSA-N
XLogP3.30
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 166099155) is 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone is COc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2C(C)=O)nc1C.
What is the InChIKey of 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZDYDOQIIPKOTHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-11-17(15-7-6-13(19(20,21)22)9-16(15)29-3)25-26-18(24-11)23-10-14-5-4-8-27(14)12(2)28/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 409.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166099155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).