1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol

C19H17ClF3N5O — CID 141298841

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)c3cnccc3n2)CC1
InChIInChI=1S/C19H17ClF3N5O/c20-15-2-1-11(9-14(15)19(21,22)23)25-17-13-10-24-6-3-16(13)26-18(27-17)28-7-4-12(29)5-8-28/h1-3,6,9-10,12,29H,4-5,7-8H2,(H,25,26,27)
InChIKeyIVNWTQLCVROUAN-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.40
Rot. Bonds3

About 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol

1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 141298841) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID141298841
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)c3cnccc3n2)CC1
InChIInChI=1S/C19H17ClF3N5O/c20-15-2-1-11(9-14(15)19(21,22)23)25-17-13-10-24-6-3-16(13)26-18(27-17)28-7-4-12(29)5-8-28/h1-3,6,9-10,12,29H,4-5,7-8H2,(H,25,26,27)
InChIKeyIVNWTQLCVROUAN-UHFFFAOYSA-N
XLogP4.40
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol (CID 141298841) is 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol is OC1CCN(c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)c3cnccc3n2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is IVNWTQLCVROUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c20-15-2-1-11(9-14(15)19(21,22)23)25-17-13-10-24-6-3-16(13)26-18(27-17)28-7-4-12(29)5-8-28/h1-3,6,9-10,12,29H,4-5,7-8H2,(H,25,26,27).
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 423.83 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 141298841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).