2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid

C27H34FN3O4 — CID 70940444

IUPAC2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)c2cc(F)c(NC3CCCCC3)cc2NC2CCCC2)c1
InChIInChI=1S/C27H34FN3O4/c28-23-14-22(27(34)29-16-18-7-6-12-21(13-18)35-17-26(32)33)24(30-19-10-4-5-11-19)15-25(23)31-20-8-2-1-3-9-20/h6-7,12-15,19-20,30-31H,1-5,8-11,16-17H2,(H,29,34)(H,32,33)
InChIKeyLAQCGNORDZNQCB-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.32
Rot. Bonds10

About 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid

2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid (PubChem CID 70940444) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid
PubChem CID70940444
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)c2cc(F)c(NC3CCCCC3)cc2NC2CCCC2)c1
InChIInChI=1S/C27H34FN3O4/c28-23-14-22(27(34)29-16-18-7-6-12-21(13-18)35-17-26(32)33)24(30-19-10-4-5-11-19)15-25(23)31-20-8-2-1-3-9-20/h6-7,12-15,19-20,30-31H,1-5,8-11,16-17H2,(H,29,34)(H,32,33)
InChIKeyLAQCGNORDZNQCB-UHFFFAOYSA-N
XLogP5.32
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid
CID 89119398
2-[3-[[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
CID 119246566
2-[3-[[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246485
2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527385
2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
CID 119246413
2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246952
N-(3-amino-5-hydroxy-3-methyl-2-oxopentyl)-4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzamide
CID 70940511
4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid
CID 70940471
N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide
CID 86777165
2-[3-[[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246596
2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid (CID 70940444) is 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CNC(=O)c2cc(F)c(NC3CCCCC3)cc2NC2CCCC2)c1.
What is the InChIKey of 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is LAQCGNORDZNQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4/c28-23-14-22(27(34)29-16-18-7-6-12-21(13-18)35-17-26(32)33)24(30-19-10-4-5-11-19)15-25(23)31-20-8-2-1-3-9-20/h6-7,12-15,19-20,30-31H,1-5,8-11,16-17H2,(H,29,34)(H,32,33).
What are the key properties of 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 483.58 g/mol, XLogP of 5.32, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 70940444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).