propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H21F4N3O5 — CID 11488561

IUPACpropan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(OC(F)(F)F)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H21F4N3O5/c1-4-16-19(32-14-7-9-29(10-8-14)21(30)31-13(2)3)27-12-28-20(16)33-18-6-5-15(11-17(18)23)34-22(24,25)26/h1,5-6,11-14H,7-10H2,2-3H3
InChIKeyKUGWOASAUZQRBB-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.68
Rot. Bonds6

About propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11488561) has the molecular formula C22H21F4N3O5 and a molecular weight of 483.42 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11488561
Molecular FormulaC22H21F4N3O5
Molecular Weight483.42 g/mol
Exact Mass483.14
IUPAC Namepropan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(OC(F)(F)F)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H21F4N3O5/c1-4-16-19(32-14-7-9-29(10-8-14)21(30)31-13(2)3)27-12-28-20(16)33-18-6-5-15(11-17(18)23)34-22(24,25)26/h1,5-6,11-14H,7-10H2,2-3H3
InChIKeyKUGWOASAUZQRBB-UHFFFAOYSA-N
XLogP4.68
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856797
propan-2-yl 4-[6-(2-cyano-4-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 140516724
4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87195262
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856761
4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141105688
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023181
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11488561) is propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is C#Cc1c(Oc2ccc(OC(F)(F)F)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KUGWOASAUZQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O5/c1-4-16-19(32-14-7-9-29(10-8-14)21(30)31-13(2)3)27-12-28-20(16)33-18-6-5-15(11-17(18)23)34-22(24,25)26/h1,5-6,11-14H,7-10H2,2-3H3.
What are the key properties of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 483.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11488561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).