N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide

C17H15F6N5O3 — CID 118728142

IUPACN-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H15F6N5O3/c18-16(19,20)10-2-3-11(24-9-10)14(29)27-4-1-5-28(7-6-27)15(30)25-13-8-12(31-26-13)17(21,22)23/h2-3,8-9H,1,4-7H2,(H,25,26,30)
InChIKeyIVUOJBCRJUWXKJ-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.49
Rot. Bonds2

About N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide

N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide (PubChem CID 118728142) has the molecular formula C17H15F6N5O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide
PubChem CID118728142
Molecular FormulaC17H15F6N5O3
Molecular Weight451.33 g/mol
Exact Mass451.11
IUPAC NameN-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H15F6N5O3/c18-16(19,20)10-2-3-11(24-9-10)14(29)27-4-1-5-28(7-6-27)15(30)25-13-8-12(31-26-13)17(21,22)23/h2-3,8-9H,1,4-7H2,(H,25,26,30)
InChIKeyIVUOJBCRJUWXKJ-UHFFFAOYSA-N
XLogP3.49
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)picolinamide
CID 11280411
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 46239964
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-2-carboxamide
CID 46861579
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]azetidine-2-carboxamide
CID 49847679
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 54761162
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxamide
CID 54761676
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-methylpyridine-2-carboxamide
CID 60055686
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 67953851
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-methylpyridine-2-carboxamide
CID 71461137
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carboxamide
CID 25267089
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)nicotinamide
CID 46883364
(2R)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 67953286

Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide (CID 118728142) is N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide is O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IVUOJBCRJUWXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N5O3/c18-16(19,20)10-2-3-11(24-9-10)14(29)27-4-1-5-28(7-6-27)15(30)25-13-8-12(31-26-13)17(21,22)23/h2-3,8-9H,1,4-7H2,(H,25,26,30).
What are the key properties of N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide?
N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide has a molecular weight of 451.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118728142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).