3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid

C38H38FN5O5 — CID 24769604

IUPAC3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C38H38FN5O5/c1-5-49-28-11-8-10-26(19-28)44-21-33(41-35(44)30-14-13-24(4)17-32(30)39)37(46)43-16-15-42(22-34(43)36(45)40-23(2)3)27-18-25-9-6-7-12-29(25)31(20-27)38(47)48/h6-14,17-21,23,34H,5,15-16,22H2,1-4H3,(H,40,45)(H,47,48)/t34-/m0/s1
InChIKeyLSCIMDSUMCZFEP-UMSFTDKQSA-N
MW663.75 g/mol
LogP6.09
Rot. Bonds9

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

3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24769604) has the molecular formula C38H38FN5O5 and a molecular weight of 663.75 g/mol. Its IUPAC name is 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24769604
Molecular FormulaC38H38FN5O5
Molecular Weight663.75 g/mol
Exact Mass663.29
IUPAC Name3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C38H38FN5O5/c1-5-49-28-11-8-10-26(19-28)44-21-33(41-35(44)30-14-13-24(4)17-32(30)39)37(46)43-16-15-42(22-34(43)36(45)40-23(2)3)27-18-25-9-6-7-12-29(25)31(20-27)38(47)48/h6-14,17-21,23,34H,5,15-16,22H2,1-4H3,(H,40,45)(H,47,48)/t34-/m0/s1
InChIKeyLSCIMDSUMCZFEP-UMSFTDKQSA-N
XLogP6.09
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-((1-(3-Ethoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl)carbonyl)piperazin-1-yl)naphthalene-1-carboxylic acid
CID 16755781
(2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)-1H-imidazol-4-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 16755782
3-((R)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24769543
2-((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-4-(quinolin-3-yl)piperazine-6-carboxamido)acetic acid
CID 24769546
(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazol-4-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 24785703
3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861060
3-(4-(1-(3-ethoxyphenyl)-2-(4-fluorophenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861113
3-[4-[[2-(2,4-Difluorophenyl)-1-(3-ethoxyphenyl)-4-imidazolyl]-oxomethyl]-1-piperazinyl]-1-naphthalenecarboxylic acid
CID 24861114
3-(4-(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-2-naphthoic acid
CID 24861174
3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(4-fluorophenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861391
3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861392
3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861394

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24769604) is 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2F)c1.
What is the InChIKey of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is LSCIMDSUMCZFEP-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H38FN5O5/c1-5-49-28-11-8-10-26(19-28)44-21-33(41-35(44)30-14-13-24(4)17-32(30)39)37(46)43-16-15-42(22-34(43)36(45)40-23(2)3)27-18-25-9-6-7-12-29(25)31(20-27)38(47)48/h6-14,17-21,23,34H,5,15-16,22H2,1-4H3,(H,40,45)(H,47,48)/t34-/m0/s1.
What are the key properties of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 663.75 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24769604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).