[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate

C29H26F3N3O5S — CID 69475623

IUPAC[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate
SMILESO=C(Oc1noc2c1CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H26F3N3O5S/c30-29(31,32)23-12-7-13-24(18-23)41(37,38)35-17-15-26-25(20-35)27(33-40-26)39-28(36)34(19-22-10-5-2-6-11-22)16-14-21-8-3-1-4-9-21/h1-13,18H,14-17,19-20H2
InChIKeyODAPSXOYSIQNBB-UHFFFAOYSA-N
MW585.60 g/mol
LogP5.68
Rot. Bonds8

About [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate

[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate (PubChem CID 69475623) has the molecular formula C29H26F3N3O5S and a molecular weight of 585.60 g/mol. Its IUPAC name is [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate
PubChem CID69475623
Molecular FormulaC29H26F3N3O5S
Molecular Weight585.60 g/mol
Exact Mass585.15
IUPAC Name[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate
SMILESO=C(Oc1noc2c1CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H26F3N3O5S/c30-29(31,32)23-12-7-13-24(18-23)41(37,38)35-17-15-26-25(20-35)27(33-40-26)39-28(36)34(19-22-10-5-2-6-11-22)16-14-21-8-3-1-4-9-21/h1-13,18H,14-17,19-20H2
InChIKeyODAPSXOYSIQNBB-UHFFFAOYSA-N
XLogP5.68
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate?
The IUPAC name of [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate (CID 69475623) is [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate.
What is the SMILES notation for [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate?
The canonical SMILES for [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate is O=C(Oc1noc2c1CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate?
The InChIKey is ODAPSXOYSIQNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5S/c30-29(31,32)23-12-7-13-24(18-23)41(37,38)35-17-15-26-25(20-35)27(33-40-26)39-28(36)34(19-22-10-5-2-6-11-22)16-14-21-8-3-1-4-9-21/h1-13,18H,14-17,19-20H2.
What are the key properties of [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate?
[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate has a molecular weight of 585.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 69475623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).