tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate

C21H23ClF3N5O4 — CID 168954024

IUPACtert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(-c3cc(C(F)(F)F)nc(Cl)n3)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O4/c1-20(2,3)34-19(32)30-8-6-29(7-9-30)17(31)12-33-16-5-4-13(11-26-16)14-10-15(21(23,24)25)28-18(22)27-14/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyHNRVMGSQPXJKBG-UHFFFAOYSA-N
MW501.89 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate (PubChem CID 168954024) has the molecular formula C21H23ClF3N5O4 and a molecular weight of 501.89 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
PubChem CID168954024
Molecular FormulaC21H23ClF3N5O4
Molecular Weight501.89 g/mol
Exact Mass501.14
IUPAC Nametert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(-c3cc(C(F)(F)F)nc(Cl)n3)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O4/c1-20(2,3)34-19(32)30-8-6-29(7-9-30)17(31)12-33-16-5-4-13(11-26-16)14-10-15(21(23,24)25)28-18(22)27-14/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyHNRVMGSQPXJKBG-UHFFFAOYSA-N
XLogP3.67
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.89
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidin-1-yl}-propan-1-one
CID 57495287
methyl 2-(4-(4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)-2-oxopyridin-1(2H)-yl)acetate
CID 76073011
4-[4-[[(1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 76073013
1-(2-methoxyethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
CID 76073045
3-methoxy-5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
CID 76073236
3-methoxy-1-methyl-5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
CID 90182685
1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
CID 118434184
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
CID 138671154
2-(2-methylpyrimidin-5-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 155347365
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
CID 155791864
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
CID 155791931
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
CID 156058537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate (CID 168954024) is tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(-c3cc(C(F)(F)F)nc(Cl)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
The InChIKey is HNRVMGSQPXJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O4/c1-20(2,3)34-19(32)30-8-6-29(7-9-30)17(31)12-33-16-5-4-13(11-26-16)14-10-15(21(23,24)25)28-18(22)27-14/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate has a molecular weight of 501.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).