4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C27H29ClFN3O5 — CID 58778715

About 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 58778715) has the molecular formula C27H29ClFN3O5 and a molecular weight of 530.00 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 58778715
• Molecular Formula: C27H29ClFN3O5
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2)CC1
• InChI: InChI=1S/C27H29ClFN3O5/c28-21-3-1-2-4-22(21)30-27-31-23-10-5-16(11-24(23)37-27)12-25(33)32-14-18(29)13-19(32)15-36-20-8-6-17(7-9-20)26(34)35/h1-5,10-11,17-20H,6-9,12-15H2,(H,30,31)(H,34,35)/t17?,18-,19-,20?/m0/s1
• InChIKey: MJLZSJPBCZSXNW-NUVZVAJJSA-N
• XLogP: 5.37
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-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-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 58778715) is 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-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-(2-chloroanilino)-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-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2)CC1.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is MJLZSJPBCZSXNW-NUVZVAJJSA-N. The full InChI is InChI=1S/C27H29ClFN3O5/c28-21-3-1-2-4-22(21)30-27-31-23-10-5-16(11-24(23)37-27)12-25(33)32-14-18(29)13-19(32)15-36-20-8-6-17(7-9-20)26(34)35/h1-5,10-11,17-20H,6-9,12-15H2,(H,30,31)(H,34,35)/t17?,18-,19-,20?/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-1-[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 530.00 g/mol, XLogP of 5.37, 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-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58778715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).