CID 176671958

C34H36F2N3O — CID 176671958

IUPAC—
SMILESCC.CCCc1ccccc1N1C[C@@]2(CCC(F)(F)[C@H](CC3=CC=Nc4ccc(C#N)cc4C3)C2)C2=C([CH]2)C1=O
InChIInChI=1S/C32H30F2N3O.C2H6/c1-2-5-23-6-3-4-7-29(23)37-20-31(27-17-26(27)30(37)38)11-12-32(33,34)25(18-31)16-21-10-13-36-28-9-8-22(19-35)15-24(28)14-21;1-2/h3-4,6-10,13,15,17,25H,2,5,11-12,14,16,18,20H2,1H3;1-2H3/t25-,31+;/m1./s1
InChIKeyVCSZONMWBSKJPI-PFVHOHTPSA-N
MW540.68 g/mol
LogP8.09
Rot. Bonds5

About CID 176671958

CID 176671958 (PubChem CID 176671958) has the molecular formula C34H36F2N3O and a molecular weight of 540.68 g/mol.

Molecular Properties

Compound NameCID 176671958
PubChem CID176671958
Molecular FormulaC34H36F2N3O
Molecular Weight540.68 g/mol
Exact Mass540.28
IUPAC Name—
SMILESCC.CCCc1ccccc1N1C[C@@]2(CCC(F)(F)[C@H](CC3=CC=Nc4ccc(C#N)cc4C3)C2)C2=C([CH]2)C1=O
InChIInChI=1S/C32H30F2N3O.C2H6/c1-2-5-23-6-3-4-7-29(23)37-20-31(27-17-26(27)30(37)38)11-12-32(33,34)25(18-31)16-21-10-13-36-28-9-8-22(19-35)15-24(28)14-21;1-2/h3-4,6-10,13,15,17,25H,2,5,11-12,14,16,18,20H2,1H3;1-2H3/t25-,31+;/m1./s1
InChIKeyVCSZONMWBSKJPI-PFVHOHTPSA-N
XLogP8.09
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 176671958?
The IUPAC name of CID 176671958 (CID 176671958) is not available.
What is the SMILES notation for CID 176671958?
The canonical SMILES for CID 176671958 is CC.CCCc1ccccc1N1C[C@@]2(CCC(F)(F)[C@H](CC3=CC=Nc4ccc(C#N)cc4C3)C2)C2=C([CH]2)C1=O.
What is the InChIKey of CID 176671958?
The InChIKey is VCSZONMWBSKJPI-PFVHOHTPSA-N. The full InChI is InChI=1S/C32H30F2N3O.C2H6/c1-2-5-23-6-3-4-7-29(23)37-20-31(27-17-26(27)30(37)38)11-12-32(33,34)25(18-31)16-21-10-13-36-28-9-8-22(19-35)15-24(28)14-21;1-2/h3-4,6-10,13,15,17,25H,2,5,11-12,14,16,18,20H2,1H3;1-2H3/t25-,31+;/m1./s1.
What are the key properties of CID 176671958?
CID 176671958 has a molecular weight of 540.68 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176671958 is sourced from PubChem (CID 176671958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).