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

C29H32F3N3O5 — CID 58779053

IUPACmethyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(F)c3nc(Nc4cc(F)ccc4C)oc3c2)CC1
InChIInChI=1S/C29H32F3N3O5/c1-16-3-6-19(30)13-24(16)33-29-34-27-23(32)9-17(10-25(27)40-29)11-26(36)35-14-20(31)12-21(35)15-39-22-7-4-18(5-8-22)28(37)38-2/h3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1-2H3,(H,33,34)/t18?,20-,21-,22?/m0/s1
InChIKeyQCYLWWCZWCAAJO-IITXJAJYSA-N
MW559.59 g/mol
LogP5.39
Rot. Bonds8

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

methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58779053) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID58779053
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Namemethyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(F)c3nc(Nc4cc(F)ccc4C)oc3c2)CC1
InChIInChI=1S/C29H32F3N3O5/c1-16-3-6-19(30)13-24(16)33-29-34-27-23(32)9-17(10-25(27)40-29)11-26(36)35-14-20(31)12-21(35)15-39-22-7-4-18(5-8-22)28(37)38-2/h3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1-2H3,(H,33,34)/t18?,20-,21-,22?/m0/s1
InChIKeyQCYLWWCZWCAAJO-IITXJAJYSA-N
XLogP5.39
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58779053) is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(F)c3nc(Nc4cc(F)ccc4C)oc3c2)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is QCYLWWCZWCAAJO-IITXJAJYSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-16-3-6-19(30)13-24(16)33-29-34-27-23(32)9-17(10-25(27)40-29)11-26(36)35-14-20(31)12-21(35)15-39-22-7-4-18(5-8-22)28(37)38-2/h3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1-2H3,(H,33,34)/t18?,20-,21-,22?/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 559.59 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58779053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).