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

C20H20F3N5 — CID 172904403

IUPAC4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3ccnc(C4CC4)n3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5/c21-20(22,23)16-10-13(11-24)3-6-17(16)28-9-1-2-15(12-28)26-18-7-8-25-19(27-18)14-4-5-14/h3,6-8,10,14-15H,1-2,4-5,9,12H2,(H,25,26,27)
InChIKeyKODKVWYGAQNXTB-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.33
Rot. Bonds4

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

4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 172904403) has the molecular formula C20H20F3N5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID172904403
Molecular FormulaC20H20F3N5
Molecular Weight387.41 g/mol
Exact Mass387.17
IUPAC Name4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3ccnc(C4CC4)n3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5/c21-20(22,23)16-10-13(11-24)3-6-17(16)28-9-1-2-15(12-28)26-18-7-8-25-19(27-18)14-4-5-14/h3,6-8,10,14-15H,1-2,4-5,9,12H2,(H,25,26,27)
InChIKeyKODKVWYGAQNXTB-UHFFFAOYSA-N
XLogP4.33
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172902269
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 172902660
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 71862458
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]-2-methylpropanamide
CID 133354616
3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile
CID 133296356
2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
CID 172901375
2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
CID 175649533
N-[1-(3-bromo-2-pyridinyl)piperidin-3-yl]-2-cyclopropylpyrimidin-4-amine
CID 175649469
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172904436
2-cyclopropyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 133300100
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 133411893

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 172904403) is 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCCC(Nc3ccnc(C4CC4)n3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KODKVWYGAQNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5/c21-20(22,23)16-10-13(11-24)3-6-17(16)28-9-1-2-15(12-28)26-18-7-8-25-19(27-18)14-4-5-14/h3,6-8,10,14-15H,1-2,4-5,9,12H2,(H,25,26,27).
What are the key properties of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 387.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172904403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).