CID 91617120

C22H31F2N3O2 — CID 91617120

IUPAC—
SMILESCCc1cc2c(cc1OCC(F)(F)CC)C1(N=C(N)N(C)O1)C1(CCCCC1)C2
InChIInChI=1S/C22H31F2N3O2/c1-4-15-11-16-13-20(9-7-6-8-10-20)22(26-19(25)27(3)29-22)17(16)12-18(15)28-14-21(23,24)5-2/h11-12H,4-10,13-14H2,1-3H3,(H2,25,26)
InChIKeyVQMUFSBEZAUJFQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.52
Rot. Bonds5

About CID 91617120

CID 91617120 (PubChem CID 91617120) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol.

Molecular Properties

Compound NameCID 91617120
PubChem CID91617120
Molecular FormulaC22H31F2N3O2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name—
SMILESCCc1cc2c(cc1OCC(F)(F)CC)C1(N=C(N)N(C)O1)C1(CCCCC1)C2
InChIInChI=1S/C22H31F2N3O2/c1-4-15-11-16-13-20(9-7-6-8-10-20)22(26-19(25)27(3)29-22)17(16)12-18(15)28-14-21(23,24)5-2/h11-12H,4-10,13-14H2,1-3H3,(H2,25,26)
InChIKeyVQMUFSBEZAUJFQ-UHFFFAOYSA-N
XLogP4.52
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 91617120?
The IUPAC name of CID 91617120 (CID 91617120) is not available.
What is the SMILES notation for CID 91617120?
The canonical SMILES for CID 91617120 is CCc1cc2c(cc1OCC(F)(F)CC)C1(N=C(N)N(C)O1)C1(CCCCC1)C2.
What is the InChIKey of CID 91617120?
The InChIKey is VQMUFSBEZAUJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c1-4-15-11-16-13-20(9-7-6-8-10-20)22(26-19(25)27(3)29-22)17(16)12-18(15)28-14-21(23,24)5-2/h11-12H,4-10,13-14H2,1-3H3,(H2,25,26).
What are the key properties of CID 91617120?
CID 91617120 has a molecular weight of 407.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91617120 is sourced from PubChem (CID 91617120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).