ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C24H24F3N5O4 — CID 59185671

IUPACethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H24F3N5O4/c1-2-35-23(34)32-12-6-11-31(13-14-32)18-10-9-17(15-28-18)29-21(33)19-20(24(25,26)27)36-22(30-19)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,29,33)
InChIKeyCMCDQROELYENGP-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.68
Rot. Bonds5

About ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 59185671) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID59185671
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Nameethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H24F3N5O4/c1-2-35-23(34)32-12-6-11-31(13-14-32)18-10-9-17(15-28-18)29-21(33)19-20(24(25,26)27)36-22(30-19)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,29,33)
InChIKeyCMCDQROELYENGP-UHFFFAOYSA-N
XLogP4.68
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 58431663
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-morpholin-4-yl-3-pyridinyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 16757011
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
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
4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid
CID 174652277
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
2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid
CID 59185680
ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 163530120
4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 68722290
N-[6-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301432
ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162585409

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 59185671) is ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is CMCDQROELYENGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-2-35-23(34)32-12-6-11-31(13-14-32)18-10-9-17(15-28-18)29-21(33)19-20(24(25,26)27)36-22(30-19)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,29,33).
What are the key properties of ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 59185671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).