2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C21H27F6N3O5 — CID 154892912

IUPAC2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccncc1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.2C2HF3O2/c21-17(12-15-5-7-18-8-6-15)20-11-3-4-16(14-20)13-19-9-1-2-10-19;2*3-2(4,5)1(6)7/h5-8,16H,1-4,9-14H2;2*(H,6,7)
InChIKeyVFPPVGXIIXRKSP-UHFFFAOYSA-N
MW515.45 g/mol
LogP3.23
Rot. Bonds4

About 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154892912) has the molecular formula C21H27F6N3O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID154892912
Molecular FormulaC21H27F6N3O5
Molecular Weight515.45 g/mol
Exact Mass515.19
IUPAC Name2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccncc1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.2C2HF3O2/c21-17(12-15-5-7-18-8-6-15)20-11-3-4-16(14-20)13-19-9-1-2-10-19;2*3-2(4,5)1(6)7/h5-8,16H,1-4,9-14H2;2*(H,6,7)
InChIKeyVFPPVGXIIXRKSP-UHFFFAOYSA-N
XLogP3.23
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 61297761
2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 154885884
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 29181741
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827126
2-(2-chlorophenyl)-N-[[1-(2-pyridin-4-ylacetyl)piperidin-3-yl]methyl]acetamide
CID 131947340
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 154892912) is 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is O=C(Cc1ccncc1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VFPPVGXIIXRKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.2C2HF3O2/c21-17(12-15-5-7-18-8-6-15)20-11-3-4-16(14-20)13-19-9-1-2-10-19;2*3-2(4,5)1(6)7/h5-8,16H,1-4,9-14H2;2*(H,6,7).
What are the key properties of 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154892912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).