4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid

C29H35F2N3O5 — CID 67435186

IUPAC4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid
SMILESCCC(CCN(C)C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C29H35F2N3O5/c1-4-21(38-22-10-6-18(7-11-22)28(36)37)13-14-34(3)25(35)15-19-8-12-23-27(26(19)31)39-29(32-23)33-24-16-20(30)9-5-17(24)2/h5,8-9,12,16,18,21-22H,4,6-7,10-11,13-15H2,1-3H3,(H,32,33)(H,36,37)
InChIKeyCLCKFNGRKQQSOW-UHFFFAOYSA-N
MW543.61 g/mol
LogP5.99
Rot. Bonds11

About 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid

4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid (PubChem CID 67435186) has the molecular formula C29H35F2N3O5 and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid
PubChem CID67435186
Molecular FormulaC29H35F2N3O5
Molecular Weight543.61 g/mol
Exact Mass543.25
IUPAC Name4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid
SMILESCCC(CCN(C)C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C29H35F2N3O5/c1-4-21(38-22-10-6-18(7-11-22)28(36)37)13-14-34(3)25(35)15-19-8-12-23-27(26(19)31)39-29(32-23)33-24-16-20(30)9-5-17(24)2/h5,8-9,12,16,18,21-22H,4,6-7,10-11,13-15H2,1-3H3,(H,32,33)(H,36,37)
InChIKeyCLCKFNGRKQQSOW-UHFFFAOYSA-N
XLogP5.99
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid (CID 67435186) is 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid is CCC(CCN(C)C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid?
The InChIKey is CLCKFNGRKQQSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O5/c1-4-21(38-22-10-6-18(7-11-22)28(36)37)13-14-34(3)25(35)15-19-8-12-23-27(26(19)31)39-29(32-23)33-24-16-20(30)9-5-17(24)2/h5,8-9,12,16,18,21-22H,4,6-7,10-11,13-15H2,1-3H3,(H,32,33)(H,36,37).
What are the key properties of 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid?
4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid has a molecular weight of 543.61 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]pentan-3-yloxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67435186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).