(2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one

C28H36F3N5O — CID 146246040

IUPAC(2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one
SMILESC=NC(C)(C)CCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H36F3N5O/c1-19-7-12-23-24(19)25(34-18-33-23)35-14-16-36(17-15-35)26(37)22(6-5-13-27(2,3)32-4)20-8-10-21(11-9-20)28(29,30)31/h8-11,18-19,22H,4-7,12-17H2,1-3H3/t19-,22-/m1/s1
InChIKeyMUROIZHFIQJIHR-DENIHFKCSA-N
MW515.62 g/mol
LogP5.63
Rot. Bonds8

About (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one

(2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one (PubChem CID 146246040) has the molecular formula C28H36F3N5O and a molecular weight of 515.62 g/mol. Its IUPAC name is (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one.

Molecular Properties

Compound Name(2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one
PubChem CID146246040
Molecular FormulaC28H36F3N5O
Molecular Weight515.62 g/mol
Exact Mass515.29
IUPAC Name(2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one
SMILESC=NC(C)(C)CCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H36F3N5O/c1-19-7-12-23-24(19)25(34-18-33-23)35-14-16-36(17-15-35)26(37)22(6-5-13-27(2,3)32-4)20-8-10-21(11-9-20)28(29,30)31/h8-11,18-19,22H,4-7,12-17H2,1-3H3/t19-,22-/m1/s1
InChIKeyMUROIZHFIQJIHR-DENIHFKCSA-N
XLogP5.63
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one?
The IUPAC name of (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one (CID 146246040) is (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one.
What is the SMILES notation for (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one?
The canonical SMILES for (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one is C=NC(C)(C)CCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one?
The InChIKey is MUROIZHFIQJIHR-DENIHFKCSA-N. The full InChI is InChI=1S/C28H36F3N5O/c1-19-7-12-23-24(19)25(34-18-33-23)35-14-16-36(17-15-35)26(37)22(6-5-13-27(2,3)32-4)20-8-10-21(11-9-20)28(29,30)31/h8-11,18-19,22H,4-7,12-17H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one?
(2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one has a molecular weight of 515.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one is sourced from PubChem (CID 146246040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).