tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate

C55H73ClF2N6O10 — CID 165048098

IUPACtert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OC(C)(C)C)CC2)cc1F.COCc1cnc(Cl)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)OC)c(F)c3)CC2)nc1
InChIInChI=1S/C25H32FN3O4.C24H34FNO5.C6H7ClN2O/c1-31-16-17-14-27-25(28-15-17)29-8-5-18(6-9-29)22-11-19(22)7-10-33-21-4-3-20(23(26)13-21)12-24(30)32-2;1-24(2,3)31-23(28)26-10-7-16(8-11-26)20-13-17(20)9-12-30-19-6-5-18(21(25)15-19)14-22(27)29-4;1-10-4-5-2-8-6(7)9-3-5/h3-4,13-15,18-19,22H,5-12,16H2,1-2H3;5-6,15-17,20H,7-14H2,1-4H3;2-3H,4H2,1H3/t19-,22-;17-,20-;/m11./s1
InChIKeyPFIPGKPEYJPNIJ-YZHWAEGPSA-N
MW1051.67 g/mol
LogP9.67
Rot. Bonds19

About tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate

tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate (PubChem CID 165048098) has the molecular formula C55H73ClF2N6O10 and a molecular weight of 1051.67 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
PubChem CID165048098
Molecular FormulaC55H73ClF2N6O10
Molecular Weight1051.67 g/mol
Exact Mass1050.50
IUPAC Nametert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OC(C)(C)C)CC2)cc1F.COCc1cnc(Cl)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)OC)c(F)c3)CC2)nc1
InChIInChI=1S/C25H32FN3O4.C24H34FNO5.C6H7ClN2O/c1-31-16-17-14-27-25(28-15-17)29-8-5-18(6-9-29)22-11-19(22)7-10-33-21-4-3-20(23(26)13-21)12-24(30)32-2;1-24(2,3)31-23(28)26-10-7-16(8-11-26)20-13-17(20)9-12-30-19-6-5-18(21(25)15-19)14-22(27)29-4;1-10-4-5-2-8-6(7)9-3-5/h3-4,13-15,18-19,22H,5-12,16H2,1-2H3;5-6,15-17,20H,7-14H2,1-4H3;2-3H,4H2,1H3/t19-,22-;17-,20-;/m11./s1
InChIKeyPFIPGKPEYJPNIJ-YZHWAEGPSA-N
XLogP9.67
TPSA173.86 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.67
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate with MolForge

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 78116890
2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 123599436
1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571816
1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 123401204
2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone
CID 78116744
2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 71572694
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 78117122
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165024454
1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571693
2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
CID 78117252
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 123187025
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethanone
CID 123922513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
The IUPAC name of tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate (CID 165048098) is tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OC(C)(C)C)CC2)cc1F.COCc1cnc(Cl)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)OC)c(F)c3)CC2)nc1.
What is the InChIKey of tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
The InChIKey is PFIPGKPEYJPNIJ-YZHWAEGPSA-N. The full InChI is InChI=1S/C25H32FN3O4.C24H34FNO5.C6H7ClN2O/c1-31-16-17-14-27-25(28-15-17)29-8-5-18(6-9-29)22-11-19(22)7-10-33-21-4-3-20(23(26)13-21)12-24(30)32-2;1-24(2,3)31-23(28)26-10-7-16(8-11-26)20-13-17(20)9-12-30-19-6-5-18(21(25)15-19)14-22(27)29-4;1-10-4-5-2-8-6(7)9-3-5/h3-4,13-15,18-19,22H,5-12,16H2,1-2H3;5-6,15-17,20H,7-14H2,1-4H3;2-3H,4H2,1H3/t19-,22-;17-,20-;/m11./s1.
What are the key properties of tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate has a molecular weight of 1051.67 g/mol, XLogP of 9.67, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate is sourced from PubChem (CID 165048098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).