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

C28H31F2N3O5 — CID 44604821

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2o1
InChIInChI=1S/C28H31F2N3O5/c1-16-2-6-19(29)13-24(16)32-28-31-23-9-3-17(10-25(23)38-28)11-26(34)33-14-20(30)12-21(33)15-37-22-7-4-18(5-8-22)27(35)36/h2-3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1H3,(H,31,32)(H,35,36)/t18?,20-,21-,22?/m0/s1
InChIKeyREJKYCCTNXWWDS-IITXJAJYSA-N
MW527.57 g/mol
LogP5.16
Rot. Bonds8

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

4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44604821) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44604821
Molecular FormulaC28H31F2N3O5
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2o1
InChIInChI=1S/C28H31F2N3O5/c1-16-2-6-19(29)13-24(16)32-28-31-23-9-3-17(10-25(23)38-28)11-26(34)33-14-20(30)12-21(33)15-37-22-7-4-18(5-8-22)27(35)36/h2-3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1H3,(H,31,32)(H,35,36)/t18?,20-,21-,22?/m0/s1
InChIKeyREJKYCCTNXWWDS-IITXJAJYSA-N
XLogP5.16
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-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)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44604821) is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2o1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is REJKYCCTNXWWDS-IITXJAJYSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-16-2-6-19(29)13-24(16)32-28-31-23-9-3-17(10-25(23)38-28)11-26(34)33-14-20(30)12-21(33)15-37-22-7-4-18(5-8-22)27(35)36/h2-3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1H3,(H,31,32)(H,35,36)/t18?,20-,21-,22?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 527.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44604821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).