3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C19H26F3N5O — CID 167229562

IUPAC3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CC[C@@H]1C[C@@H]2CCC[C@@H]2N1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H26F3N5O/c20-19(21,22)14-11-23-18(24-12-14)27-8-6-26(7-9-27)17(28)5-4-15-10-13-2-1-3-16(13)25-15/h11-13,15-16,25H,1-10H2/t13-,15+,16-/m0/s1
InChIKeyHCZNQIPNGZMBBD-IMJJTQAJSA-N
MW397.45 g/mol
LogP2.45
Rot. Bonds4

About 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 167229562) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID167229562
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CC[C@@H]1C[C@@H]2CCC[C@@H]2N1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H26F3N5O/c20-19(21,22)14-11-23-18(24-12-14)27-8-6-26(7-9-27)17(28)5-4-15-10-13-2-1-3-16(13)25-15/h11-13,15-16,25H,1-10H2/t13-,15+,16-/m0/s1
InChIKeyHCZNQIPNGZMBBD-IMJJTQAJSA-N
XLogP2.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 175914475
3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one;hydrochloride
CID 171493025
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride
CID 146218643
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 119285150
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 168798772
3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218844
3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167229131
3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228938
5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826407

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 167229562) is 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is O=C(CC[C@@H]1C[C@@H]2CCC[C@@H]2N1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is HCZNQIPNGZMBBD-IMJJTQAJSA-N. The full InChI is InChI=1S/C19H26F3N5O/c20-19(21,22)14-11-23-18(24-12-14)27-8-6-26(7-9-27)17(28)5-4-15-10-13-2-1-3-16(13)25-15/h11-13,15-16,25H,1-10H2/t13-,15+,16-/m0/s1.
What are the key properties of 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 397.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 167229562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).