CID 164679343

C39H30F3N3O3 — CID 164679343

IUPAC—
SMILESO=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1cccc3ccccc13)[C@@H](C(F)(F)F)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C39H30F3N3O3/c40-39(41,42)33-32(29-19-11-17-27-16-7-8-18-28(27)29)37(24-44(35(47)34(37)46)22-25-12-3-1-4-13-25)38(43-33)30-20-9-10-21-31(30)45(36(38)48)23-26-14-5-2-6-15-26/h1-21,32-33,43H,22-24H2/t32-,33+,37-,38-/m1/s1
InChIKeyZLUWHQMCCBVXIX-WBZZMTOKSA-N
MW645.68 g/mol
LogP6.50
Rot. Bonds5

About CID 164679343

CID 164679343 (PubChem CID 164679343) has the molecular formula C39H30F3N3O3 and a molecular weight of 645.68 g/mol.

Molecular Properties

Compound NameCID 164679343
PubChem CID164679343
Molecular FormulaC39H30F3N3O3
Molecular Weight645.68 g/mol
Exact Mass645.22
IUPAC Name—
SMILESO=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1cccc3ccccc13)[C@@H](C(F)(F)F)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C39H30F3N3O3/c40-39(41,42)33-32(29-19-11-17-27-16-7-8-18-28(27)29)37(24-44(35(47)34(37)46)22-25-12-3-1-4-13-25)38(43-33)30-20-9-10-21-31(30)45(36(38)48)23-26-14-5-2-6-15-26/h1-21,32-33,43H,22-24H2/t32-,33+,37-,38-/m1/s1
InChIKeyZLUWHQMCCBVXIX-WBZZMTOKSA-N
XLogP6.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 139189881
CID 139189881
(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide
CID 177394286
1'-benzyl-1-ethyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 3569950
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
(1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124783759
1'-benzylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 24714506
1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one
CID 102334281
(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one
CID 66575500
1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 17138691
(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
CID 10644179
3-[[(1R,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246101
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 164679343?
The IUPAC name of CID 164679343 (CID 164679343) is not available.
What is the SMILES notation for CID 164679343?
The canonical SMILES for CID 164679343 is O=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1cccc3ccccc13)[C@@H](C(F)(F)F)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of CID 164679343?
The InChIKey is ZLUWHQMCCBVXIX-WBZZMTOKSA-N. The full InChI is InChI=1S/C39H30F3N3O3/c40-39(41,42)33-32(29-19-11-17-27-16-7-8-18-28(27)29)37(24-44(35(47)34(37)46)22-25-12-3-1-4-13-25)38(43-33)30-20-9-10-21-31(30)45(36(38)48)23-26-14-5-2-6-15-26/h1-21,32-33,43H,22-24H2/t32-,33+,37-,38-/m1/s1.
What are the key properties of CID 164679343?
CID 164679343 has a molecular weight of 645.68 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164679343 is sourced from PubChem (CID 164679343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).