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

C26H32F3N5O — CID 143607181

IUPAC(2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C26H32F3N5O/c1-17-2-9-22-23(17)24(32-16-31-22)33-10-12-34(13-11-33)25(35)21(15-30-14-18-3-4-18)19-5-7-20(8-6-19)26(27,28)29/h5-8,16-18,21,30H,2-4,9-15H2,1H3/t17-,21-/m1/s1
InChIKeyUCZPFGBVWFPUAR-DYESRHJHSA-N
MW487.57 g/mol
LogP3.98
Rot. Bonds7

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

(2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 143607181) has the molecular formula C26H32F3N5O and a molecular weight of 487.57 g/mol. Its IUPAC name is (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID143607181
Molecular FormulaC26H32F3N5O
Molecular Weight487.57 g/mol
Exact Mass487.26
IUPAC Name(2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C26H32F3N5O/c1-17-2-9-22-23(17)24(32-16-31-22)33-10-12-34(13-11-33)25(35)21(15-30-14-18-3-4-18)19-5-7-20(8-6-19)26(27,28)29/h5-8,16-18,21,30H,2-4,9-15H2,1H3/t17-,21-/m1/s1
InChIKeyUCZPFGBVWFPUAR-DYESRHJHSA-N
XLogP3.98
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one (CID 143607181) is (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(C(F)(F)F)cc4)CC3)c21.
What is the InChIKey of (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is UCZPFGBVWFPUAR-DYESRHJHSA-N. The full InChI is InChI=1S/C26H32F3N5O/c1-17-2-9-22-23(17)24(32-16-31-22)33-10-12-34(13-11-33)25(35)21(15-30-14-18-3-4-18)19-5-7-20(8-6-19)26(27,28)29/h5-8,16-18,21,30H,2-4,9-15H2,1H3/t17-,21-/m1/s1.
What are the key properties of (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
(2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 487.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 143607181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).