(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C44H41ClF8N10O5 — CID 161395150

IUPAC(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(=O)OCC(=O)Cl.Fc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1C(F)(F)F.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H19F4N5O2.C19H17F4N5.C4H5ClO3/c22-15-2-1-13(9-14(15)21(23,24)25)20-18(16-3-6-26-11-27-16)19(28-29-20)12-4-7-30(8-5-12)17(32)10-31;20-14-2-1-12(9-13(14)19(21,22)23)18-16(15-5-8-25-10-26-15)17(27-28-18)11-3-6-24-7-4-11;1-3(6)8-2-4(5)7/h1-3,6,9,11-12,31H,4-5,7-8,10H2,(H,28,29);1-2,5,8-11,24H,3-4,6-7H2,(H,27,28);2H2,1H3
InChIKeyVTMRWOBTGFEQFX-UHFFFAOYSA-N
MW977.31 g/mol
LogP7.86
Rot. Bonds9

About (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 161395150) has the molecular formula C44H41ClF8N10O5 and a molecular weight of 977.31 g/mol. Its IUPAC name is (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID161395150
Molecular FormulaC44H41ClF8N10O5
Molecular Weight977.31 g/mol
Exact Mass976.28
IUPAC Name(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(=O)OCC(=O)Cl.Fc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1C(F)(F)F.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H19F4N5O2.C19H17F4N5.C4H5ClO3/c22-15-2-1-13(9-14(15)21(23,24)25)20-18(16-3-6-26-11-27-16)19(28-29-20)12-4-7-30(8-5-12)17(32)10-31;20-14-2-1-12(9-13(14)19(21,22)23)18-16(15-5-8-25-10-26-15)17(27-28-18)11-3-6-24-7-4-11;1-3(6)8-2-4(5)7/h1-3,6,9,11-12,31H,4-5,7-8,10H2,(H,28,29);1-2,5,8-11,24H,3-4,6-7H2,(H,27,28);2H2,1H3
InChIKeyVTMRWOBTGFEQFX-UHFFFAOYSA-N
XLogP7.86
TPSA204.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.31
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078126
4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078100
4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078102
1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10030075
1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10098675
1-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10253154
1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10256520
2-(4-{3-[4-Fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1h-pyrazol-5-yl}piperidin-1-yl)-2-oxoethanol
CID 10321471
1-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10389008
1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10389009
(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 157149494
6-chloro-3-(3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethyl 4-aminopiperidine-1-carboxylate;ethyl 4-[[3-(3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 160082576

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 161395150) is (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CC(=O)OCC(=O)Cl.Fc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1C(F)(F)F.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.
What is the InChIKey of (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is VTMRWOBTGFEQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2.C19H17F4N5.C4H5ClO3/c22-15-2-1-13(9-14(15)21(23,24)25)20-18(16-3-6-26-11-27-16)19(28-29-20)12-4-7-30(8-5-12)17(32)10-31;20-14-2-1-12(9-13(14)19(21,22)23)18-16(15-5-8-25-10-26-15)17(27-28-18)11-3-6-24-7-4-11;1-3(6)8-2-4(5)7/h1-3,6,9,11-12,31H,4-5,7-8,10H2,(H,28,29);1-2,5,8-11,24H,3-4,6-7H2,(H,27,28);2H2,1H3.
What are the key properties of (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 977.31 g/mol, XLogP of 7.86, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 161395150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).