4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

C18H22F3N3 — CID 133317776

IUPAC4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N3/c19-18(20,21)16-11-15(12-22)3-4-17(16)24-9-5-14(6-10-24)13-23-7-1-2-8-23/h3-4,11,14H,1-2,5-10,13H2
InChIKeyIFLXKXQEGIBBGU-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.89
Rot. Bonds3

About 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 133317776) has the molecular formula C18H22F3N3 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID133317776
Molecular FormulaC18H22F3N3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N3/c19-18(20,21)16-11-15(12-22)3-4-17(16)24-9-5-14(6-10-24)13-23-7-1-2-8-23/h3-4,11,14H,1-2,5-10,13H2
InChIKeyIFLXKXQEGIBBGU-UHFFFAOYSA-N
XLogP3.89
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 82697658
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 97318501
4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328092
4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328095
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328094
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133448637
4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 166301502
3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133381276
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 71862458

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 133317776) is 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(CN3CCCC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is IFLXKXQEGIBBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3/c19-18(20,21)16-11-15(12-22)3-4-17(16)24-9-5-14(6-10-24)13-23-7-1-2-8-23/h3-4,11,14H,1-2,5-10,13H2.
What are the key properties of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 337.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).