3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

C37H36FN5O5 — CID 24769543

IUPAC3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C37H36FN5O5/c1-4-48-29-10-7-9-26(18-29)43-22-34(40-35(43)31-13-12-23(2)16-33(31)38)36(45)42-15-14-41(21-28(42)20-39-24(3)44)27-17-25-8-5-6-11-30(25)32(19-27)37(46)47/h5-13,16-19,22,28H,4,14-15,20-21H2,1-3H3,(H,39,44)(H,46,47)/t28-/m1/s1
InChIKeyVMKOQEOIJXMLBL-MUUNZHRXSA-N
MW649.72 g/mol
LogP5.70
Rot. Bonds9

About 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24769543) has the molecular formula C37H36FN5O5 and a molecular weight of 649.72 g/mol. Its IUPAC name is 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24769543
Molecular FormulaC37H36FN5O5
Molecular Weight649.72 g/mol
Exact Mass649.27
IUPAC Name3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C37H36FN5O5/c1-4-48-29-10-7-9-26(18-29)43-22-34(40-35(43)31-13-12-23(2)16-33(31)38)36(45)42-15-14-41(21-28(42)20-39-24(3)44)27-17-25-8-5-6-11-30(25)32(19-27)37(46)47/h5-13,16-19,22,28H,4,14-15,20-21H2,1-3H3,(H,39,44)(H,46,47)/t28-/m1/s1
InChIKeyVMKOQEOIJXMLBL-MUUNZHRXSA-N
XLogP5.70
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24769543) is 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2F)c1.
What is the InChIKey of 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is VMKOQEOIJXMLBL-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H36FN5O5/c1-4-48-29-10-7-9-26(18-29)43-22-34(40-35(43)31-13-12-23(2)16-33(31)38)36(45)42-15-14-41(21-28(42)20-39-24(3)44)27-17-25-8-5-6-11-30(25)32(19-27)37(46)47/h5-13,16-19,22,28H,4,14-15,20-21H2,1-3H3,(H,39,44)(H,46,47)/t28-/m1/s1.
What are the key properties of 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 649.72 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24769543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).