N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C28H24F3N5O3 — CID 46212337

IUPACN-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H24F3N5O3/c29-28(30,31)25-24(39-27(34-25)20-9-5-2-6-10-20)26(38)33-21-11-12-22(32-17-21)35-14-13-23(37)36(16-15-35)18-19-7-3-1-4-8-19/h1-12,17H,13-16,18H2,(H,33,38)
InChIKeyDGLZORMWKACQAV-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.25
Rot. Bonds6

About N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212337) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212337
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC NameN-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H24F3N5O3/c29-28(30,31)25-24(39-27(34-25)20-9-5-2-6-10-20)26(38)33-21-11-12-22(32-17-21)35-14-13-23(37)36(16-15-35)18-19-7-3-1-4-8-19/h1-12,17H,13-16,18H2,(H,33,38)
InChIKeyDGLZORMWKACQAV-UHFFFAOYSA-N
XLogP5.25
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212334
2-phenyl-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212338
2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 67408854
N-[6-[4-[2-hydroxy-2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67409545
N-[6-[4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212342
N-(6-morpholin-4-yl-3-pyridinyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 16757011
N-[6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67391714
4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid
CID 174652277
3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 58431614
4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one
CID 91370929
2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 58431620
prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 58431663

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212337) is N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is DGLZORMWKACQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c29-28(30,31)25-24(39-27(34-25)20-9-5-2-6-10-20)26(38)33-21-11-12-22(32-17-21)35-14-13-23(37)36(16-15-35)18-19-7-3-1-4-8-19/h1-12,17H,13-16,18H2,(H,33,38).
What are the key properties of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).