4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one

C20H22ClF3N4O3 — CID 50915335

IUPAC4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one
SMILESC[C@H](Nc1ccnn(C)c1=O)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O3/c1-12(26-16-5-8-25-27(2)19(16)30)18(29)28-9-6-14(7-10-28)31-17-11-13(20(22,23)24)3-4-15(17)21/h3-5,8,11-12,14,26H,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyIPKRXUODRTYICO-LBPRGKRZSA-N
MW458.87 g/mol
LogP3.32
Rot. Bonds5

About 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one

4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one (PubChem CID 50915335) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one
PubChem CID50915335
Molecular FormulaC20H22ClF3N4O3
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC Name4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one
SMILESC[C@H](Nc1ccnn(C)c1=O)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O3/c1-12(26-16-5-8-25-27(2)19(16)30)18(29)28-9-6-14(7-10-28)31-17-11-13(20(22,23)24)3-4-15(17)21/h3-5,8,11-12,14,26H,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyIPKRXUODRTYICO-LBPRGKRZSA-N
XLogP3.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one (CID 50915335) is 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one is C[C@H](Nc1ccnn(C)c1=O)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is IPKRXUODRTYICO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c1-12(26-16-5-8-25-27(2)19(16)30)18(29)28-9-6-14(7-10-28)31-17-11-13(20(22,23)24)3-4-15(17)21/h3-5,8,11-12,14,26H,6-7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one?
4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 458.87 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 50915335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).