CID 135034209

C29H24F3N3O4 — CID 135034209

IUPAC—
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C29H24F3N3O4/c1-34-20-14-8-6-12-18(20)27(25(34)37)22(24(36)39-2)23(29(30,31)32)33-28(27)19-13-7-9-15-21(19)35(26(28)38)16-17-10-4-3-5-11-17/h3-15,22-23,33H,16H2,1-2H3/t22-,23-,27+,28-/m1/s1
InChIKeyMXUXMUPJBWBJCZ-SFUJYVBYSA-N
MW535.52 g/mol
LogP3.67
Rot. Bonds3

About CID 135034209

CID 135034209 (PubChem CID 135034209) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol.

Molecular Properties

Compound NameCID 135034209
PubChem CID135034209
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name—
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C29H24F3N3O4/c1-34-20-14-8-6-12-18(20)27(25(34)37)22(24(36)39-2)23(29(30,31)32)33-28(27)19-13-7-9-15-21(19)35(26(28)38)16-17-10-4-3-5-11-17/h3-15,22-23,33H,16H2,1-2H3/t22-,23-,27+,28-/m1/s1
InChIKeyMXUXMUPJBWBJCZ-SFUJYVBYSA-N
XLogP3.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 135034209?
The IUPAC name of CID 135034209 (CID 135034209) is not available.
What is the SMILES notation for CID 135034209?
The canonical SMILES for CID 135034209 is COC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of CID 135034209?
The InChIKey is MXUXMUPJBWBJCZ-SFUJYVBYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-34-20-14-8-6-12-18(20)27(25(34)37)22(24(36)39-2)23(29(30,31)32)33-28(27)19-13-7-9-15-21(19)35(26(28)38)16-17-10-4-3-5-11-17/h3-15,22-23,33H,16H2,1-2H3/t22-,23-,27+,28-/m1/s1.
What are the key properties of CID 135034209?
CID 135034209 has a molecular weight of 535.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135034209 is sourced from PubChem (CID 135034209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).