3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline

C23H31FN4 — CID 171539586

IUPAC3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline
SMILESCN(CCC1CCN(c2cc(N3CCCCC3)ccn2)C1)c1cccc(F)c1
InChIInChI=1S/C23H31FN4/c1-26(21-7-5-6-20(24)16-21)14-9-19-10-15-28(18-19)23-17-22(8-11-25-23)27-12-3-2-4-13-27/h5-8,11,16-17,19H,2-4,9-10,12-15,18H2,1H3
InChIKeyLMWQSTXITUKHAG-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.56
Rot. Bonds6

About 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline

3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline (PubChem CID 171539586) has the molecular formula C23H31FN4 and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline
PubChem CID171539586
Molecular FormulaC23H31FN4
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline
SMILESCN(CCC1CCN(c2cc(N3CCCCC3)ccn2)C1)c1cccc(F)c1
InChIInChI=1S/C23H31FN4/c1-26(21-7-5-6-20(24)16-21)14-9-19-10-15-28(18-19)23-17-22(8-11-25-23)27-12-3-2-4-13-27/h5-8,11,16-17,19H,2-4,9-10,12-15,18H2,1H3
InChIKeyLMWQSTXITUKHAG-UHFFFAOYSA-N
XLogP4.56
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline?
The IUPAC name of 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline (CID 171539586) is 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline.
What is the SMILES notation for 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline?
The canonical SMILES for 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline is CN(CCC1CCN(c2cc(N3CCCCC3)ccn2)C1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline?
The InChIKey is LMWQSTXITUKHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4/c1-26(21-7-5-6-20(24)16-21)14-9-19-10-15-28(18-19)23-17-22(8-11-25-23)27-12-3-2-4-13-27/h5-8,11,16-17,19H,2-4,9-10,12-15,18H2,1H3.
What are the key properties of 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline?
3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline has a molecular weight of 382.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline is sourced from PubChem (CID 171539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).