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

C29H38F4N6O3 — CID 59670736

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C29H38F4N6O3/c1-18(2)37-8-6-36(7-9-37)16-21(20-4-5-24(22(30)15-20)42-29(31,32)33)28(41)39-12-10-38(11-13-39)27-25-19(3)14-23(40)26(25)34-17-35-27/h4-5,15,17-19,21,23,40H,6-14,16H2,1-3H3/t19-,21-,23-/m1/s1
InChIKeyFXGIVVSTMFKXTD-KJXAQDMKSA-N
MW594.65 g/mol
LogP3.51
Rot. Bonds7

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

(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 59670736) has the molecular formula C29H38F4N6O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one
PubChem CID59670736
Molecular FormulaC29H38F4N6O3
Molecular Weight594.65 g/mol
Exact Mass594.29
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C29H38F4N6O3/c1-18(2)37-8-6-36(7-9-37)16-21(20-4-5-24(22(30)15-20)42-29(31,32)33)28(41)39-12-10-38(11-13-39)27-25-19(3)14-23(40)26(25)34-17-35-27/h4-5,15,17-19,21,23,40H,6-14,16H2,1-3H3/t19-,21-,23-/m1/s1
InChIKeyFXGIVVSTMFKXTD-KJXAQDMKSA-N
XLogP3.51
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one (CID 59670736) is (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one is CC(C)N1CCN(C[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is FXGIVVSTMFKXTD-KJXAQDMKSA-N. The full InChI is InChI=1S/C29H38F4N6O3/c1-18(2)37-8-6-36(7-9-37)16-21(20-4-5-24(22(30)15-20)42-29(31,32)33)28(41)39-12-10-38(11-13-39)27-25-19(3)14-23(40)26(25)34-17-35-27/h4-5,15,17-19,21,23,40H,6-14,16H2,1-3H3/t19-,21-,23-/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 594.65 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 59670736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).