(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one

C26H33F4N5O2 — CID 135136507

IUPAC(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C26H33F4N5O2/c1-15(2)31-7-6-19(18-5-4-17(13-20(18)27)26(28,29)30)25(37)35-10-8-34(9-11-35)24-22-16(3)12-21(36)23(22)32-14-33-24/h4-5,13-16,19,21,31,36H,6-12H2,1-3H3/t16-,19-,21+/m1/s1
InChIKeyWJKWPPJJKXWPHE-BSIFCXSSSA-N
MW523.58 g/mol
LogP4.00
Rot. Bonds7

About (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one

(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one (PubChem CID 135136507) has the molecular formula C26H33F4N5O2 and a molecular weight of 523.58 g/mol. Its IUPAC name is (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one
PubChem CID135136507
Molecular FormulaC26H33F4N5O2
Molecular Weight523.58 g/mol
Exact Mass523.26
IUPAC Name(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C26H33F4N5O2/c1-15(2)31-7-6-19(18-5-4-17(13-20(18)27)26(28,29)30)25(37)35-10-8-34(9-11-35)24-22-16(3)12-21(36)23(22)32-14-33-24/h4-5,13-16,19,21,31,36H,6-12H2,1-3H3/t16-,19-,21+/m1/s1
InChIKeyWJKWPPJJKXWPHE-BSIFCXSSSA-N
XLogP4.00
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one (CID 135136507) is (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one is CC(C)NCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The InChIKey is WJKWPPJJKXWPHE-BSIFCXSSSA-N. The full InChI is InChI=1S/C26H33F4N5O2/c1-15(2)31-7-6-19(18-5-4-17(13-20(18)27)26(28,29)30)25(37)35-10-8-34(9-11-35)24-22-16(3)12-21(36)23(22)32-14-33-24/h4-5,13-16,19,21,31,36H,6-12H2,1-3H3/t16-,19-,21+/m1/s1.
What are the key properties of (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one?
(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one has a molecular weight of 523.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 135136507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).