tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C55H66F8N10O6 — CID 86650050

IUPACtert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C30H37F4N5O4.C25H29F4N5O2/c1-17-14-22(40)25-23(17)26(36-16-35-25)37-10-12-38(13-11-37)27(41)24(18-7-8-19(20(31)15-18)30(32,33)34)21-6-5-9-39(21)28(42)43-29(2,3)4;1-14-11-19(35)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(36)21(18-3-2-6-30-18)15-4-5-16(17(26)12-15)25(27,28)29/h7-8,15-17,21-22,24,40H,5-6,9-14H2,1-4H3;4-5,12-14,18-19,21,30,35H,2-3,6-11H2,1H3/t17-,21+,22-,24+;14-,18+,19-,21+/m11/s1
InChIKeyGFFCUOIHRHAKJS-VJLWVLFYSA-N
MW1115.18 g/mol
LogP8.37
Rot. Bonds8

About tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 86650050) has the molecular formula C55H66F8N10O6 and a molecular weight of 1115.18 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID86650050
Molecular FormulaC55H66F8N10O6
Molecular Weight1115.18 g/mol
Exact Mass1114.50
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C30H37F4N5O4.C25H29F4N5O2/c1-17-14-22(40)25-23(17)26(36-16-35-25)37-10-12-38(13-11-37)27(41)24(18-7-8-19(20(31)15-18)30(32,33)34)21-6-5-9-39(21)28(42)43-29(2,3)4;1-14-11-19(35)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(36)21(18-3-2-6-30-18)15-4-5-16(17(26)12-15)25(27,28)29/h7-8,15-17,21-22,24,40H,5-6,9-14H2,1-4H3;4-5,12-14,18-19,21,30,35H,2-3,6-11H2,1H3/t17-,21+,22-,24+;14-,18+,19-,21+/m11/s1
InChIKeyGFFCUOIHRHAKJS-VJLWVLFYSA-N
XLogP8.37
TPSA180.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.18
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 86650050) is tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is GFFCUOIHRHAKJS-VJLWVLFYSA-N. The full InChI is InChI=1S/C30H37F4N5O4.C25H29F4N5O2/c1-17-14-22(40)25-23(17)26(36-16-35-25)37-10-12-38(13-11-37)27(41)24(18-7-8-19(20(31)15-18)30(32,33)34)21-6-5-9-39(21)28(42)43-29(2,3)4;1-14-11-19(35)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(36)21(18-3-2-6-30-18)15-4-5-16(17(26)12-15)25(27,28)29/h7-8,15-17,21-22,24,40H,5-6,9-14H2,1-4H3;4-5,12-14,18-19,21,30,35H,2-3,6-11H2,1H3/t17-,21+,22-,24+;14-,18+,19-,21+/m11/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 1115.18 g/mol, XLogP of 8.37, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 86650050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).