(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one

C26H31F4N5O4 — CID 67381431

IUPAC(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESCC1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCOCC4)c4ccc(OC(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C26H31F4N5O4/c1-16-12-20(36)23-22(16)24(32-15-31-23)34-4-6-35(7-5-34)25(37)18(14-33-8-10-38-11-9-33)17-2-3-21(19(27)13-17)39-26(28,29)30/h2-3,13,15-16,18,20,36H,4-12,14H2,1H3/t16?,18?,20-/m1/s1
InChIKeyGROLACOOUFTTBG-OUNSHVDWSA-N
MW553.56 g/mol
LogP2.82
Rot. Bonds6

About (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one

(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 67381431) has the molecular formula C26H31F4N5O4 and a molecular weight of 553.56 g/mol. Its IUPAC name is (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
PubChem CID67381431
Molecular FormulaC26H31F4N5O4
Molecular Weight553.56 g/mol
Exact Mass553.23
IUPAC Name(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESCC1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCOCC4)c4ccc(OC(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C26H31F4N5O4/c1-16-12-20(36)23-22(16)24(32-15-31-23)34-4-6-35(7-5-34)25(37)18(14-33-8-10-38-11-9-33)17-2-3-21(19(27)13-17)39-26(28,29)30/h2-3,13,15-16,18,20,36H,4-12,14H2,1H3/t16?,18?,20-/m1/s1
InChIKeyGROLACOOUFTTBG-OUNSHVDWSA-N
XLogP2.82
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one (CID 67381431) is (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one is CC1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCOCC4)c4ccc(OC(F)(F)F)c(F)c4)CC3)c21.
What is the InChIKey of (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
The InChIKey is GROLACOOUFTTBG-OUNSHVDWSA-N. The full InChI is InChI=1S/C26H31F4N5O4/c1-16-12-20(36)23-22(16)24(32-15-31-23)34-4-6-35(7-5-34)25(37)18(14-33-8-10-38-11-9-33)17-2-3-21(19(27)13-17)39-26(28,29)30/h2-3,13,15-16,18,20,36H,4-12,14H2,1H3/t16?,18?,20-/m1/s1.
What are the key properties of (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 553.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 67381431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).