1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

C20H27F3N2O — CID 92991851

IUPAC1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](CN2CCCCC2)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H27F3N2O/c1-2-19(26)25-13-16(12-24-9-4-3-5-10-24)18(14-25)15-7-6-8-17(11-15)20(21,22)23/h6-8,11,16,18H,2-5,9-10,12-14H2,1H3/t16-,18-/m0/s1
InChIKeyDHCXPAPOOUJFQZ-WMZOPIPTSA-N
MW368.44 g/mol
LogP4.14
Rot. Bonds4

About 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92991851) has the molecular formula C20H27F3N2O and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID92991851
Molecular FormulaC20H27F3N2O
Molecular Weight368.44 g/mol
Exact Mass368.21
IUPAC Name1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](CN2CCCCC2)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H27F3N2O/c1-2-19(26)25-13-16(12-24-9-4-3-5-10-24)18(14-25)15-7-6-8-17(11-15)20(21,22)23/h6-8,11,16,18H,2-5,9-10,12-14H2,1H3/t16-,18-/m0/s1
InChIKeyDHCXPAPOOUJFQZ-WMZOPIPTSA-N
XLogP4.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914
1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991916
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 46062749
(3-methylphenyl)-[3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 46062704
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991784
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768
1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 99730997
(3-methylphenyl)-[3-(morpholin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863718
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42863892
1-[[(3R,4R)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 92998096
1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 92998113

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (CID 92991851) is 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@H](CN2CCCCC2)[C@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is DHCXPAPOOUJFQZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H27F3N2O/c1-2-19(26)25-13-16(12-24-9-4-3-5-10-24)18(14-25)15-7-6-8-17(11-15)20(21,22)23/h6-8,11,16,18H,2-5,9-10,12-14H2,1H3/t16-,18-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 368.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92991851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).