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

C25H32F3N5O3 — CID 59671064

IUPAC(2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H32F3N5O3/c1-15(2)29-13-19(17-4-6-18(7-5-17)36-25(26,27)28)24(35)33-10-8-32(9-11-33)23-21-16(3)12-20(34)22(21)30-14-31-23/h4-7,14-16,19-20,29,34H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
InChIKeyXPLGOANHGFSMIB-NSISKUIASA-N
MW507.56 g/mol
LogP3.35
Rot. Bonds7

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

(2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 59671064) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID59671064
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name(2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H32F3N5O3/c1-15(2)29-13-19(17-4-6-18(7-5-17)36-25(26,27)28)24(35)33-10-8-32(9-11-33)23-21-16(3)12-20(34)22(21)30-14-31-23/h4-7,14-16,19-20,29,34H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
InChIKeyXPLGOANHGFSMIB-NSISKUIASA-N
XLogP3.35
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 59671064) is (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is XPLGOANHGFSMIB-NSISKUIASA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-15(2)29-13-19(17-4-6-18(7-5-17)36-25(26,27)28)24(35)33-10-8-32(9-11-33)23-21-16(3)12-20(34)22(21)30-14-31-23/h4-7,14-16,19-20,29,34H,8-13H2,1-3H3/t16-,19-,20-/m1/s1.
What are the key properties of (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one?
(2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 507.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 59671064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).