(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one

C21H27F3N2O — CID 69356627

IUPAC(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCC[C@H]1CN1CCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O/c1-16(17-7-9-18(10-8-17)21(22,23)24)14-20(27)26-13-5-6-19(26)15-25-11-3-2-4-12-25/h7-10,14,19H,2-6,11-13,15H2,1H3/b16-14-/t19-/m0/s1
InChIKeySVGQPBBMAXIETK-VDUFWMCCSA-N
MW380.45 g/mol
LogP4.59
Rot. Bonds4

About (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one

(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 69356627) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID69356627
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCC[C@H]1CN1CCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O/c1-16(17-7-9-18(10-8-17)21(22,23)24)14-20(27)26-13-5-6-19(26)15-25-11-3-2-4-12-25/h7-10,14,19H,2-6,11-13,15H2,1H3/b16-14-/t19-/m0/s1
InChIKeySVGQPBBMAXIETK-VDUFWMCCSA-N
XLogP4.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71884403
1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126767347
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 71885729
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126795108
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[4-[(E)-3-oxo-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 21049047
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one (CID 69356627) is (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one is C/C(=C/C(=O)N1CCC[C@H]1CN1CCCCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is SVGQPBBMAXIETK-VDUFWMCCSA-N. The full InChI is InChI=1S/C21H27F3N2O/c1-16(17-7-9-18(10-8-17)21(22,23)24)14-20(27)26-13-5-6-19(26)15-25-11-3-2-4-12-25/h7-10,14,19H,2-6,11-13,15H2,1H3/b16-14-/t19-/m0/s1.
What are the key properties of (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 380.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 69356627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).