methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate

C19H22F3N3O5S — CID 2815716

IUPACmethyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H22F3N3O5S/c1-12-16(18(26)29-3)17(13(2)30-12)31(27,28)25-8-4-7-24(9-10-25)15-6-5-14(11-23-15)19(20,21)22/h5-6,11H,4,7-10H2,1-3H3
InChIKeyWIBAMTUHRVJRNA-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.00
Rot. Bonds4

About methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate

methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate (PubChem CID 2815716) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate
PubChem CID2815716
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Namemethyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H22F3N3O5S/c1-12-16(18(26)29-3)17(13(2)30-12)31(27,28)25-8-4-7-24(9-10-25)15-6-5-14(11-23-15)19(20,21)22/h5-6,11H,4,7-10H2,1-3H3
InChIKeyWIBAMTUHRVJRNA-UHFFFAOYSA-N
XLogP3.00
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate (CID 2815716) is methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate?
The InChIKey is WIBAMTUHRVJRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-12-16(18(26)29-3)17(13(2)30-12)31(27,28)25-8-4-7-24(9-10-25)15-6-5-14(11-23-15)19(20,21)22/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate?
methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate has a molecular weight of 461.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]furan-3-carboxylate is sourced from PubChem (CID 2815716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).