N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

C19H24F3N5O2 — CID 25267089

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)no1
InChIInChI=1S/C19H24F3N5O2/c1-18(2,3)14-11-15(25-29-14)24-17(28)27-8-4-7-26(9-10-27)16-6-5-13(12-23-16)19(20,21)22/h5-6,11-12H,4,7-10H2,1-3H3,(H,24,25,28)
InChIKeyINRXGKJBOVBZMY-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.13
Rot. Bonds2

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 25267089) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID25267089
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)no1
InChIInChI=1S/C19H24F3N5O2/c1-18(2,3)14-11-15(25-29-14)24-17(28)27-8-4-7-26(9-10-27)16-6-5-13(12-23-16)19(20,21)22/h5-6,11-12H,4,7-10H2,1-3H3,(H,24,25,28)
InChIKeyINRXGKJBOVBZMY-UHFFFAOYSA-N
XLogP4.13
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 25267089) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is INRXGKJBOVBZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c1-18(2,3)14-11-15(25-29-14)24-17(28)27-8-4-7-26(9-10-27)16-6-5-13(12-23-16)19(20,21)22/h5-6,11-12H,4,7-10H2,1-3H3,(H,24,25,28).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 25267089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).