4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one

C24H30F3N7O — CID 74766986

IUPAC4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESO=C1CNc2ncnc(N3CCN(C(CN4CCCCC4)c4ccc(C(F)(F)F)cc4)CC3)c2N1
InChIInChI=1S/C24H30F3N7O/c25-24(26,27)18-6-4-17(5-7-18)19(15-32-8-2-1-3-9-32)33-10-12-34(13-11-33)23-21-22(29-16-30-23)28-14-20(35)31-21/h4-7,16,19H,1-3,8-15H2,(H,31,35)(H,28,29,30)
InChIKeyPFGOTMVRKYFUBU-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.21
Rot. Bonds5

About 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one

4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 74766986) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one
PubChem CID74766986
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESO=C1CNc2ncnc(N3CCN(C(CN4CCCCC4)c4ccc(C(F)(F)F)cc4)CC3)c2N1
InChIInChI=1S/C24H30F3N7O/c25-24(26,27)18-6-4-17(5-7-18)19(15-32-8-2-1-3-9-32)33-10-12-34(13-11-33)23-21-22(29-16-30-23)28-14-20(35)31-21/h4-7,16,19H,1-3,8-15H2,(H,31,35)(H,28,29,30)
InChIKeyPFGOTMVRKYFUBU-UHFFFAOYSA-N
XLogP3.21
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one (CID 74766986) is 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one is O=C1CNc2ncnc(N3CCN(C(CN4CCCCC4)c4ccc(C(F)(F)F)cc4)CC3)c2N1.
What is the InChIKey of 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is PFGOTMVRKYFUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O/c25-24(26,27)18-6-4-17(5-7-18)19(15-32-8-2-1-3-9-32)33-10-12-34(13-11-33)23-21-22(29-16-30-23)28-14-20(35)31-21/h4-7,16,19H,1-3,8-15H2,(H,31,35)(H,28,29,30).
What are the key properties of 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 489.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 74766986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).