(3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C28H24F3N5O2 — CID 152791481

IUPAC(3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCCCCc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C28H24F3N5O2/c1-2-3-9-19-14-20(28(29,30)31)16-32-24(19)26-35-36-27(38-26)34-25-22(37)15-18-12-7-8-13-21(18)23(33-25)17-10-5-4-6-11-17/h4-8,10-14,16,25H,2-3,9,15H2,1H3,(H,34,36)/t25-/m1/s1
InChIKeySHNDXAWYVTYNOM-RUZDIDTESA-N
MW519.53 g/mol
LogP5.89
Rot. Bonds7

About (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 152791481) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID152791481
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name(3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCCCCc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C28H24F3N5O2/c1-2-3-9-19-14-20(28(29,30)31)16-32-24(19)26-35-36-27(38-26)34-25-22(37)15-18-12-7-8-13-21(18)23(33-25)17-10-5-4-6-11-17/h4-8,10-14,16,25H,2-3,9,15H2,1H3,(H,34,36)/t25-/m1/s1
InChIKeySHNDXAWYVTYNOM-RUZDIDTESA-N
XLogP5.89
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Related Compounds

Zelicapavir
CID 134461434
(S)-N1-(5-(isoquinolin-6-yl)-1,3,4-oxadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 25175218
N-[6-[(dimethylamino)methyl]-3-pyridinyl]-5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 137636886
N-[4-[(dimethylamino)methyl]phenyl]-5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 137654363
5-(4-pyridin-3-yl-2-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 137660432
US11390631, Example 139
CID 134461084
US11390631, Example 138
CID 134461197
US11390631, Example 303
CID 134461234
US11390631, Example 359
CID 134461298
US11390631, Example 305
CID 134461427
US11390631, Example 278
CID 134461443
US11390631, Example 277
CID 134461455

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 152791481) is (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CCCCc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is SHNDXAWYVTYNOM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-2-3-9-19-14-20(28(29,30)31)16-32-24(19)26-35-36-27(38-26)34-25-22(37)15-18-12-7-8-13-21(18)23(33-25)17-10-5-4-6-11-17/h4-8,10-14,16,25H,2-3,9,15H2,1H3,(H,34,36)/t25-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 519.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-butyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 152791481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).