4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile

C17H16F3N5O — CID 135468047

IUPAC4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(-c2ccc(C(F)(F)F)cc2O)nc1C1CCCNC1
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)10-3-4-11(13(26)6-10)16-24-14(9-2-1-5-23-8-9)12(7-21)15(22)25-16/h3-4,6,9,23,26H,1-2,5,8H2,(H2,22,24,25)
InChIKeyLHHUOSHIVUDLDQ-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.79
Rot. Bonds2

About 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile

4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile (PubChem CID 135468047) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
PubChem CID135468047
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(-c2ccc(C(F)(F)F)cc2O)nc1C1CCCNC1
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)10-3-4-11(13(26)6-10)16-24-14(9-2-1-5-23-8-9)12(7-21)15(22)25-16/h3-4,6,9,23,26H,1-2,5,8H2,(H2,22,24,25)
InChIKeyLHHUOSHIVUDLDQ-UHFFFAOYSA-N
XLogP2.79
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile (CID 135468047) is 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile is N#Cc1c(N)nc(-c2ccc(C(F)(F)F)cc2O)nc1C1CCCNC1.
What is the InChIKey of 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The InChIKey is LHHUOSHIVUDLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-17(19,20)10-3-4-11(13(26)6-10)16-24-14(9-2-1-5-23-8-9)12(7-21)15(22)25-16/h3-4,6,9,23,26H,1-2,5,8H2,(H2,22,24,25).
What are the key properties of 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile has a molecular weight of 363.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-hydroxy-4-(trifluoromethyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 135468047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).