ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

C22H29F3N4O5 — CID 123709582

IUPACethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNC3NOc4ccc(OC(F)(F)F)cc43)C2)CC1
InChIInChI=1S/C22H29F3N4O5/c1-2-32-21(31)13-3-5-15(6-4-13)29-11-14(12-29)27-19(30)10-26-20-17-9-16(33-22(23,24)25)7-8-18(17)34-28-20/h7-9,13-15,20,26,28H,2-6,10-12H2,1H3,(H,27,30)
InChIKeyDRZYZJSSFXMMFR-UHFFFAOYSA-N
MW486.49 g/mol
LogP1.99
Rot. Bonds8

About ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 123709582) has the molecular formula C22H29F3N4O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
PubChem CID123709582
Molecular FormulaC22H29F3N4O5
Molecular Weight486.49 g/mol
Exact Mass486.21
IUPAC Nameethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNC3NOc4ccc(OC(F)(F)F)cc43)C2)CC1
InChIInChI=1S/C22H29F3N4O5/c1-2-32-21(31)13-3-5-15(6-4-13)29-11-14(12-29)27-19(30)10-26-20-17-9-16(33-22(23,24)25)7-8-18(17)34-28-20/h7-9,13-15,20,26,28H,2-6,10-12H2,1H3,(H,27,30)
InChIKeyDRZYZJSSFXMMFR-UHFFFAOYSA-N
XLogP1.99
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 123709582) is ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNC3NOc4ccc(OC(F)(F)F)cc43)C2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is DRZYZJSSFXMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O5/c1-2-32-21(31)13-3-5-15(6-4-13)29-11-14(12-29)27-19(30)10-26-20-17-9-16(33-22(23,24)25)7-8-18(17)34-28-20/h7-9,13-15,20,26,28H,2-6,10-12H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123709582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).