[4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C29H24F3N5O4 — CID 135302464

IUPAC[4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1cnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)o1
InChIInChI=1S/C29H24F3N5O4/c1-18-17-34-27(39-18)25(19-5-3-2-4-6-19)36-11-13-37(14-12-36)28(38)23-15-20(9-10-33-23)26-35-22-16-21(41-29(30,31)32)7-8-24(22)40-26/h2-10,15-17,25H,11-14H2,1H3
InChIKeyUNEFDMSKCINZHI-UHFFFAOYSA-N
MW563.54 g/mol
LogP5.63
Rot. Bonds6

About [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 135302464) has the molecular formula C29H24F3N5O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
PubChem CID135302464
Molecular FormulaC29H24F3N5O4
Molecular Weight563.54 g/mol
Exact Mass563.18
IUPAC Name[4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1cnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)o1
InChIInChI=1S/C29H24F3N5O4/c1-18-17-34-27(39-18)25(19-5-3-2-4-6-19)36-11-13-37(14-12-36)28(38)23-15-20(9-10-33-23)26-35-22-16-21(41-29(30,31)32)7-8-24(22)40-26/h2-10,15-17,25H,11-14H2,1H3
InChIKeyUNEFDMSKCINZHI-UHFFFAOYSA-N
XLogP5.63
TPSA97.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The IUPAC name of [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 135302464) is [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is Cc1cnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)o1.
What is the InChIKey of [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The InChIKey is UNEFDMSKCINZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O4/c1-18-17-34-27(39-18)25(19-5-3-2-4-6-19)36-11-13-37(14-12-36)28(38)23-15-20(9-10-33-23)26-35-22-16-21(41-29(30,31)32)7-8-24(22)40-26/h2-10,15-17,25H,11-14H2,1H3.
What are the key properties of [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
[4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 563.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 135302464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).