tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C27H29F3N4O4 — CID 58431635

IUPACtert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(CC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H29F3N4O4/c1-26(2,3)38-25(36)34-13-7-12-33(14-15-34)21-11-10-18(17-31-21)16-20(35)22-23(27(28,29)30)37-24(32-22)19-8-5-4-6-9-19/h4-6,8-11,17H,7,12-16H2,1-3H3
InChIKeyFQAGDABDHUBPOF-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 58431635) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID58431635
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Nametert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(CC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H29F3N4O4/c1-26(2,3)38-25(36)34-13-7-12-33(14-15-34)21-11-10-18(17-31-21)16-20(35)22-23(27(28,29)30)37-24(32-22)19-8-5-4-6-9-19/h4-6,8-11,17H,7,12-16H2,1-3H3
InChIKeyFQAGDABDHUBPOF-UHFFFAOYSA-N
XLogP5.63
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 58431635) is tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(CC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FQAGDABDHUBPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-26(2,3)38-25(36)34-13-7-12-33(14-15-34)21-11-10-18(17-31-21)16-20(35)22-23(27(28,29)30)37-24(32-22)19-8-5-4-6-9-19/h4-6,8-11,17H,7,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58431635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).