4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

C18H18F3N5 — CID 133448637

IUPAC4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3nncn3C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N5/c19-18(20,21)15-9-12(10-22)1-4-16(15)25-7-5-13(6-8-25)17-24-23-11-26(17)14-2-3-14/h1,4,9,11,13-14H,2-3,5-8H2
InChIKeyAFXIKSVFZASZCR-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.89
Rot. Bonds3

About 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 133448637) has the molecular formula C18H18F3N5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID133448637
Molecular FormulaC18H18F3N5
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC Name4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3nncn3C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N5/c19-18(20,21)15-9-12(10-22)1-4-16(15)25-7-5-13(6-8-25)17-24-23-11-26(17)14-2-3-14/h1,4,9,11,13-14H,2-3,5-8H2
InChIKeyAFXIKSVFZASZCR-UHFFFAOYSA-N
XLogP3.89
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 166301502
4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 75442252
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133381276
4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328092
4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172902269
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328094
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 97318501
4-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(trifluoromethyl)benzonitrile
CID 133327751

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 133448637) is 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3nncn3C3CC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is AFXIKSVFZASZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5/c19-18(20,21)15-9-12(10-22)1-4-16(15)25-7-5-13(6-8-25)17-24-23-11-26(17)14-2-3-14/h1,4,9,11,13-14H,2-3,5-8H2.
What are the key properties of 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 361.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133448637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).