CID 71274547

C27H29F3N2O2 — CID 71274547

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21N=C(N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C27H29F3N2O2/c1-33-19-8-10-25(11-9-19)14-17-4-6-20(34-15-16-2-3-16)13-22(17)26(25)23-12-18(27(28,29)30)5-7-21(23)24(31)32-26/h4-7,12-13,16,19H,2-3,8-11,14-15H2,1H3,(H2,31,32)
InChIKeyLFQORMVMYPAULU-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.59
Rot. Bonds4

About CID 71274547

CID 71274547 (PubChem CID 71274547) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol.

Molecular Properties

Compound NameCID 71274547
PubChem CID71274547
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21N=C(N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C27H29F3N2O2/c1-33-19-8-10-25(11-9-19)14-17-4-6-20(34-15-16-2-3-16)13-22(17)26(25)23-12-18(27(28,29)30)5-7-21(23)24(31)32-26/h4-7,12-13,16,19H,2-3,8-11,14-15H2,1H3,(H2,31,32)
InChIKeyLFQORMVMYPAULU-UHFFFAOYSA-N
XLogP5.59
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71274547?
The IUPAC name of CID 71274547 (CID 71274547) is not available.
What is the SMILES notation for CID 71274547?
The canonical SMILES for CID 71274547 is COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21N=C(N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of CID 71274547?
The InChIKey is LFQORMVMYPAULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-33-19-8-10-25(11-9-19)14-17-4-6-20(34-15-16-2-3-16)13-22(17)26(25)23-12-18(27(28,29)30)5-7-21(23)24(31)32-26/h4-7,12-13,16,19H,2-3,8-11,14-15H2,1H3,(H2,31,32).
What are the key properties of CID 71274547?
CID 71274547 has a molecular weight of 470.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71274547 is sourced from PubChem (CID 71274547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).