US9000182, 11, isomer 1

C21H26F3N3O2 — CID 72704467

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1[C@@]21N=C(C)C(N)=N1
InChIInChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15?,19?,21-/m0/s1
InChIKeyJJEORDNWHQBLEW-ZJKHUDDUSA-N
MW409.45 g/mol
LogP4.13
Rot. Bonds4

About US9000182, 11, isomer 1

US9000182, 11, isomer 1 (PubChem CID 72704467) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol.

Molecular Properties

Compound NameUS9000182, 11, isomer 1
PubChem CID72704467
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1[C@@]21N=C(C)C(N)=N1
InChIInChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15?,19?,21-/m0/s1
InChIKeyJJEORDNWHQBLEW-ZJKHUDDUSA-N
XLogP4.13
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of US9000182, 11, isomer 1?
The IUPAC name of US9000182, 11, isomer 1 (CID 72704467) is not available.
What is the SMILES notation for US9000182, 11, isomer 1?
The canonical SMILES for US9000182, 11, isomer 1 is COC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1[C@@]21N=C(C)C(N)=N1.
What is the InChIKey of US9000182, 11, isomer 1?
The InChIKey is JJEORDNWHQBLEW-ZJKHUDDUSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15?,19?,21-/m0/s1.
What are the key properties of US9000182, 11, isomer 1?
US9000182, 11, isomer 1 has a molecular weight of 409.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US9000182, 11, isomer 1 is sourced from PubChem (CID 72704467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).