tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C26H30F3N5O4 — CID 143938676

IUPACtert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(NC(=O)c3nc(C4=CCCC=C4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H30F3N5O4/c1-25(2,3)38-24(36)34-13-7-12-33(14-15-34)19-11-10-18(16-30-19)31-22(35)20-21(26(27,28)29)37-23(32-20)17-8-5-4-6-9-17/h5,8-11,16H,4,6-7,12-15H2,1-3H3,(H,31,35)
InChIKeySXZXJULAIRNSBY-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 143938676) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID143938676
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Nametert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(NC(=O)c3nc(C4=CCCC=C4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H30F3N5O4/c1-25(2,3)38-24(36)34-13-7-12-33(14-15-34)19-11-10-18(16-30-19)31-22(35)20-21(26(27,28)29)37-23(32-20)17-8-5-4-6-9-17/h5,8-11,16H,4,6-7,12-15H2,1-3H3,(H,31,35)
InChIKeySXZXJULAIRNSBY-UHFFFAOYSA-N
XLogP5.52
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate 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

ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 59185671
1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 143938679
prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 58431663
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid
CID 59185679
N-[6-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86632274
N-(6-morpholin-4-yl-3-pyridinyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 16757011
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 86629271
2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 25118299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 143938676) is tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(NC(=O)c3nc(C4=CCCC=C4)oc3C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is SXZXJULAIRNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-25(2,3)38-24(36)34-13-7-12-33(14-15-34)19-11-10-18(16-30-19)31-22(35)20-21(26(27,28)29)37-23(32-20)17-8-5-4-6-9-17/h5,8-11,16H,4,6-7,12-15H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 143938676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).