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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Related Compounds

(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
CID 171539664
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171539449
N-cyclohexyl-N'-(3-fluorophenyl)-N'-methylethane-1,2-diamine
CID 55085371
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane
CID 176933102
4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide
CID 171539866
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane
CID 176933365
(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol
CID 176995802
1-cyclohexyl-2-(3-fluoro-N-methylanilino)ethanone
CID 104750304
4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
CID 171539670
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502

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).