[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C30H26F3N5O2 — CID 46076470

IUPAC[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C30H26F3N5O2/c1-2-5-24-34-27(25-26(36-40-28(25)35-24)22-9-8-19-6-3-4-7-21(19)18-22)37-14-16-38(17-15-37)29(39)20-10-12-23(13-11-20)30(31,32)33/h3-4,6-13,18H,2,5,14-17H2,1H3
InChIKeyDQRMWJQIPXYMCR-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.37
Rot. Bonds5

About [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46076470) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46076470
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C30H26F3N5O2/c1-2-5-24-34-27(25-26(36-40-28(25)35-24)22-9-8-19-6-3-4-7-21(19)18-22)37-14-16-38(17-15-37)29(39)20-10-12-23(13-11-20)30(31,32)33/h3-4,6-13,18H,2,5,14-17H2,1H3
InChIKeyDQRMWJQIPXYMCR-UHFFFAOYSA-N
XLogP6.37
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46076470) is [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1.
What is the InChIKey of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DQRMWJQIPXYMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-2-5-24-34-27(25-26(36-40-28(25)35-24)22-9-8-19-6-3-4-7-21(19)18-22)37-14-16-38(17-15-37)29(39)20-10-12-23(13-11-20)30(31,32)33/h3-4,6-13,18H,2,5,14-17H2,1H3.
What are the key properties of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 545.57 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46076470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).