1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one

C21H24F6N2O2 — CID 160671168

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C21H24F6N2O2/c22-20(23,24)15-8-14(9-16(12-15)21(25,26)27)11-17(30)10-13-3-6-29(7-4-13)19(31)18-2-1-5-28-18/h8-9,12-13,18,28H,1-7,10-11H2/t18-/m0/s1
InChIKeyRMYHFCBNJYJFSV-SFHVURJKSA-N
MW450.42 g/mol
LogP4.22
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one (PubChem CID 160671168) has the molecular formula C21H24F6N2O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one
PubChem CID160671168
Molecular FormulaC21H24F6N2O2
Molecular Weight450.42 g/mol
Exact Mass450.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C21H24F6N2O2/c22-20(23,24)15-8-14(9-16(12-15)21(25,26)27)11-17(30)10-13-3-6-29(7-4-13)19(31)18-2-1-5-28-18/h8-9,12-13,18,28H,1-7,10-11H2/t18-/m0/s1
InChIKeyRMYHFCBNJYJFSV-SFHVURJKSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 152847646
1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 158023619
2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]acetamide
CID 54873089
[4-(hydroxymethyl)piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 43133259
(4-propylpiperidin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 94372824
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119296749
[4-(aminomethyl)piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 71084950
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119275906
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-piperidin-2-ylmethanone
CID 119296735
(4-aminopiperidin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 131224010
(4-aminopiperidin-1-yl)-pyrrolidin-2-ylmethanone
CID 110461351
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 129494191

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one (CID 160671168) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1CCN(C(=O)[C@@H]2CCCN2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one?
The InChIKey is RMYHFCBNJYJFSV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24F6N2O2/c22-20(23,24)15-8-14(9-16(12-15)21(25,26)27)11-17(30)10-13-3-6-29(7-4-13)19(31)18-2-1-5-28-18/h8-9,12-13,18,28H,1-7,10-11H2/t18-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one has a molecular weight of 450.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 160671168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).