2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile

C21H22F3N5 — CID 172904436

IUPAC2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCCN(c2cccc(C(F)(F)F)c2C#N)C1
InChIInChI=1S/C21H22F3N5/c1-28(19-9-10-26-20(27-19)14-7-8-14)15-4-3-11-29(13-15)18-6-2-5-17(16(18)12-25)21(22,23)24/h2,5-6,9-10,14-15H,3-4,7-8,11,13H2,1H3
InChIKeyVWCAHBPSZGYXSX-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.35
Rot. Bonds4

About 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile

2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 172904436) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID172904436
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCCN(c2cccc(C(F)(F)F)c2C#N)C1
InChIInChI=1S/C21H22F3N5/c1-28(19-9-10-26-20(27-19)14-7-8-14)15-4-3-11-29(13-15)18-6-2-5-17(16(18)12-25)21(22,23)24/h2,5-6,9-10,14-15H,3-4,7-8,11,13H2,1H3
InChIKeyVWCAHBPSZGYXSX-UHFFFAOYSA-N
XLogP4.35
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172902269
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 172904596
2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 175649978
4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
CID 172902299
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 175651497
2-[4-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 172904606
2-fluoro-6-[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903126
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-cyclopropyl-N-methylpyrimidin-4-amine
CID 172904106
2-cyclopropyl-N-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904384
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172904403
2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 171999536
2-cyclopropyl-N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172892095

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 172904436) is 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile is CN(c1ccnc(C2CC2)n1)C1CCCN(c2cccc(C(F)(F)F)c2C#N)C1.
What is the InChIKey of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is VWCAHBPSZGYXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-28(19-9-10-26-20(27-19)14-7-8-14)15-4-3-11-29(13-15)18-6-2-5-17(16(18)12-25)21(22,23)24/h2,5-6,9-10,14-15H,3-4,7-8,11,13H2,1H3.
What are the key properties of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 401.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172904436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).