1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

C28H30F2N2O4 — CID 46014170

IUPAC1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)CC(O)COCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30F2N2O4/c1-34-25-11-8-21(9-12-25)28-14-26(36-31-28)17-32(15-22-7-10-23(29)13-27(22)30)16-24(33)19-35-18-20-5-3-2-4-6-20/h2-13,24,26,33H,14-19H2,1H3
InChIKeyPKAJSCMTBKUYQK-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.55
Rot. Bonds12

About 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46014170) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID46014170
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Name1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)CC(O)COCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30F2N2O4/c1-34-25-11-8-21(9-12-25)28-14-26(36-31-28)17-32(15-22-7-10-23(29)13-27(22)30)16-24(33)19-35-18-20-5-3-2-4-6-20/h2-13,24,26,33H,14-19H2,1H3
InChIKeyPKAJSCMTBKUYQK-UHFFFAOYSA-N
XLogP4.55
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46014170) is 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is COc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)CC(O)COCc3ccccc3)C2)cc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is PKAJSCMTBKUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-34-25-11-8-21(9-12-25)28-14-26(36-31-28)17-32(15-22-7-10-23(29)13-27(22)30)16-24(33)19-35-18-20-5-3-2-4-6-20/h2-13,24,26,33H,14-19H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 496.55 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46014170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).