4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C28H30ClF2N3O5 — CID 58778932

IUPAC4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cl)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1
InChIInChI=1S/C28H30ClF2N3O5/c1-15-2-6-18(29)11-23(15)33-28-32-22-9-5-17(25(31)26(22)39-28)10-24(35)34-13-19(30)12-20(34)14-38-21-7-3-16(4-8-21)27(36)37/h2,5-6,9,11,16,19-21H,3-4,7-8,10,12-14H2,1H3,(H,32,33)(H,36,37)/t16?,19-,20-,21?/m0/s1
InChIKeyBTGPPGWDOMFLQY-WDEXLOMXSA-N
MW562.01 g/mol
LogP5.81
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 58778932) has the molecular formula C28H30ClF2N3O5 and a molecular weight of 562.01 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID58778932
Molecular FormulaC28H30ClF2N3O5
Molecular Weight562.01 g/mol
Exact Mass561.18
IUPAC Name4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cl)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1
InChIInChI=1S/C28H30ClF2N3O5/c1-15-2-6-18(29)11-23(15)33-28-32-22-9-5-17(25(31)26(22)39-28)10-24(35)34-13-19(30)12-20(34)14-38-21-7-3-16(4-8-21)27(36)37/h2,5-6,9,11,16,19-21H,3-4,7-8,10,12-14H2,1H3,(H,32,33)(H,36,37)/t16?,19-,20-,21?/m0/s1
InChIKeyBTGPPGWDOMFLQY-WDEXLOMXSA-N
XLogP5.81
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.01
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 58778932) is 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cc1ccc(Cl)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is BTGPPGWDOMFLQY-WDEXLOMXSA-N. The full InChI is InChI=1S/C28H30ClF2N3O5/c1-15-2-6-18(29)11-23(15)33-28-32-22-9-5-17(25(31)26(22)39-28)10-24(35)34-13-19(30)12-20(34)14-38-21-7-3-16(4-8-21)27(36)37/h2,5-6,9,11,16,19-21H,3-4,7-8,10,12-14H2,1H3,(H,32,33)(H,36,37)/t16?,19-,20-,21?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 562.01 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58778932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).