(2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one

C27H33F4N5O3 — CID 59670899

IUPAC(2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](CN4CCC(O)CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C27H33F4N5O3/c1-16-12-22(38)24-23(16)25(33-15-32-24)35-8-10-36(11-9-35)26(39)19(14-34-6-4-18(37)5-7-34)17-2-3-20(21(28)13-17)27(29,30)31/h2-3,13,15-16,18-19,22,37-38H,4-12,14H2,1H3/t16-,19+,22-/m1/s1
InChIKeyJCNGTRXRBGDTTA-GTCCEBARSA-N
MW551.59 g/mol
LogP3.06
Rot. Bonds5

About (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one

(2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 59670899) has the molecular formula C27H33F4N5O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID59670899
Molecular FormulaC27H33F4N5O3
Molecular Weight551.59 g/mol
Exact Mass551.25
IUPAC Name(2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](CN4CCC(O)CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C27H33F4N5O3/c1-16-12-22(38)24-23(16)25(33-15-32-24)35-8-10-36(11-9-35)26(39)19(14-34-6-4-18(37)5-7-34)17-2-3-20(21(28)13-17)27(29,30)31/h2-3,13,15-16,18-19,22,37-38H,4-12,14H2,1H3/t16-,19+,22-/m1/s1
InChIKeyJCNGTRXRBGDTTA-GTCCEBARSA-N
XLogP3.06
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-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-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one (CID 59670899) is (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](CN4CCC(O)CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21.
What is the InChIKey of (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is JCNGTRXRBGDTTA-GTCCEBARSA-N. The full InChI is InChI=1S/C27H33F4N5O3/c1-16-12-22(38)24-23(16)25(33-15-32-24)35-8-10-36(11-9-35)26(39)19(14-34-6-4-18(37)5-7-34)17-2-3-20(21(28)13-17)27(29,30)31/h2-3,13,15-16,18-19,22,37-38H,4-12,14H2,1H3/t16-,19+,22-/m1/s1.
What are the key properties of (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
(2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 551.59 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]-3-(4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 59670899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).