5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole

C22H24ClF3N4O — CID 25268869

IUPAC5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc2c1
InChIInChI=1S/C22H24ClF3N4O/c1-21(2,3)14-5-6-18-17(12-14)28-20(31-18)30-8-4-7-29(9-10-30)19-16(23)11-15(13-27-19)22(24,25)26/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyIKVHYEOOHBDOPS-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.91
Rot. Bonds2

About 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole

5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole (PubChem CID 25268869) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
PubChem CID25268869
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC Name5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc2c1
InChIInChI=1S/C22H24ClF3N4O/c1-21(2,3)14-5-6-18-17(12-14)28-20(31-18)30-8-4-7-29(9-10-30)19-16(23)11-15(13-27-19)22(24,25)26/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyIKVHYEOOHBDOPS-UHFFFAOYSA-N
XLogP5.91
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole (CID 25268869) is 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
The InChIKey is IKVHYEOOHBDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O/c1-21(2,3)14-5-6-18-17(12-14)28-20(31-18)30-8-4-7-29(9-10-30)19-16(23)11-15(13-27-19)22(24,25)26/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole has a molecular weight of 452.91 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 25268869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).