CID 118592345

C29H30F3N3O — CID 118592345

IUPAC—
SMILESC=C1/C=C\C=C/CCCC2(CC1)Cc1ccc(-c3cccc(C(F)(F)F)c3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C29H30F3N3O/c1-20-9-6-4-3-5-7-15-27(16-14-20)19-23-13-12-22(21-10-8-11-24(17-21)29(30,31)32)18-25(23)28(27)34-26(33)35(2)36-28/h3-4,6,8-13,17-18H,1,5,7,14-16,19H2,2H3,(H2,33,34)/b4-3-,9-6-
InChIKeyVGYGWMDHBQBZMV-UBCGXMOYSA-N
MW493.57 g/mol
LogP6.89
Rot. Bonds1

About CID 118592345

CID 118592345 (PubChem CID 118592345) has the molecular formula C29H30F3N3O and a molecular weight of 493.57 g/mol.

Molecular Properties

Compound NameCID 118592345
PubChem CID118592345
Molecular FormulaC29H30F3N3O
Molecular Weight493.57 g/mol
Exact Mass493.23
IUPAC Name—
SMILESC=C1/C=C\C=C/CCCC2(CC1)Cc1ccc(-c3cccc(C(F)(F)F)c3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C29H30F3N3O/c1-20-9-6-4-3-5-7-15-27(16-14-20)19-23-13-12-22(21-10-8-11-24(17-21)29(30,31)32)18-25(23)28(27)34-26(33)35(2)36-28/h3-4,6,8-13,17-18H,1,5,7,14-16,19H2,2H3,(H2,33,34)/b4-3-,9-6-
InChIKeyVGYGWMDHBQBZMV-UBCGXMOYSA-N
XLogP6.89
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 118592345?
The IUPAC name of CID 118592345 (CID 118592345) is not available.
What is the SMILES notation for CID 118592345?
The canonical SMILES for CID 118592345 is C=C1/C=C\C=C/CCCC2(CC1)Cc1ccc(-c3cccc(C(F)(F)F)c3)cc1C21N=C(N)N(C)O1.
What is the InChIKey of CID 118592345?
The InChIKey is VGYGWMDHBQBZMV-UBCGXMOYSA-N. The full InChI is InChI=1S/C29H30F3N3O/c1-20-9-6-4-3-5-7-15-27(16-14-20)19-23-13-12-22(21-10-8-11-24(17-21)29(30,31)32)18-25(23)28(27)34-26(33)35(2)36-28/h3-4,6,8-13,17-18H,1,5,7,14-16,19H2,2H3,(H2,33,34)/b4-3-,9-6-.
What are the key properties of CID 118592345?
CID 118592345 has a molecular weight of 493.57 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118592345 is sourced from PubChem (CID 118592345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).