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

C19H23ClF3N5O2 — CID 56676569

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1
InChIInChI=1S/C19H23ClF3N5O2/c1-18(2,3)14-10-15(26-30-14)25-17(29)28-6-4-5-27(7-8-28)16-13(20)9-12(11-24-16)19(21,22)23/h9-11H,4-8H2,1-3H3,(H,25,26,29)
InChIKeyPJGWQIVSEWHFPX-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.78
Rot. Bonds2

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 56676569) has the molecular formula C19H23ClF3N5O2 and a molecular weight of 445.87 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID56676569
Molecular FormulaC19H23ClF3N5O2
Molecular Weight445.87 g/mol
Exact Mass445.15
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1
InChIInChI=1S/C19H23ClF3N5O2/c1-18(2,3)14-10-15(26-30-14)25-17(29)28-6-4-5-27(7-8-28)16-13(20)9-12(11-24-16)19(21,22)23/h9-11H,4-8H2,1-3H3,(H,25,26,29)
InChIKeyPJGWQIVSEWHFPX-UHFFFAOYSA-N
XLogP4.78
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.78
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 56676569) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is PJGWQIVSEWHFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5O2/c1-18(2,3)14-10-15(26-30-14)25-17(29)28-6-4-5-27(7-8-28)16-13(20)9-12(11-24-16)19(21,22)23/h9-11H,4-8H2,1-3H3,(H,25,26,29).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 445.87 g/mol, XLogP of 4.78, 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56676569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).