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

C37H37FN6O5 — CID 44562304

IUPAC3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(=O)NC)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C37H37FN6O5/c1-4-49-28-10-7-9-25(18-28)44-22-33(41-34(44)30-13-12-23(2)16-32(30)38)35(45)43-15-14-42(21-27(43)20-40-37(48)39-3)26-17-24-8-5-6-11-29(24)31(19-26)36(46)47/h5-13,16-19,22,27H,4,14-15,20-21H2,1-3H3,(H,46,47)(H2,39,40,48)/t27-/m1/s1
InChIKeyNDLZHOPRSWBFBG-HHHXNRCGSA-N
MW664.74 g/mol
LogP5.50
Rot. Bonds9

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

3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 44562304) has the molecular formula C37H37FN6O5 and a molecular weight of 664.74 g/mol. Its IUPAC name is 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID44562304
Molecular FormulaC37H37FN6O5
Molecular Weight664.74 g/mol
Exact Mass664.28
IUPAC Name3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(=O)NC)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C37H37FN6O5/c1-4-49-28-10-7-9-25(18-28)44-22-33(41-34(44)30-13-12-23(2)16-32(30)38)35(45)43-15-14-42(21-27(43)20-40-37(48)39-3)26-17-24-8-5-6-11-29(24)31(19-26)36(46)47/h5-13,16-19,22,27H,4,14-15,20-21H2,1-3H3,(H,46,47)(H2,39,40,48)/t27-/m1/s1
InChIKeyNDLZHOPRSWBFBG-HHHXNRCGSA-N
XLogP5.50
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 44562304) is 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(=O)NC)nc2-c2ccc(C)cc2F)c1.
What is the InChIKey of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is NDLZHOPRSWBFBG-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H37FN6O5/c1-4-49-28-10-7-9-25(18-28)44-22-33(41-34(44)30-13-12-23(2)16-32(30)38)35(45)43-15-14-42(21-27(43)20-40-37(48)39-3)26-17-24-8-5-6-11-29(24)31(19-26)36(46)47/h5-13,16-19,22,27H,4,14-15,20-21H2,1-3H3,(H,46,47)(H2,39,40,48)/t27-/m1/s1.
What are the key properties of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 664.74 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 44562304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).