methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate

C21H20F6N2O5 — CID 44968113

IUPACmethyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate
SMILESCOC(=O)[C@H](O)CCNC(=O)c1ccc(Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F6N2O5/c1-34-18(32)16(30)10-11-28-17(31)12-2-6-14(7-3-12)29-15-8-4-13(5-9-15)19(33,20(22,23)24)21(25,26)27/h2-9,16,29-30,33H,10-11H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyHHQLMYYEKLLPAN-MRXNPFEDSA-N
MW494.39 g/mol
LogP3.40
Rot. Bonds8

About methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate

methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate (PubChem CID 44968113) has the molecular formula C21H20F6N2O5 and a molecular weight of 494.39 g/mol. Its IUPAC name is methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate
PubChem CID44968113
Molecular FormulaC21H20F6N2O5
Molecular Weight494.39 g/mol
Exact Mass494.13
IUPAC Namemethyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate
SMILESCOC(=O)[C@H](O)CCNC(=O)c1ccc(Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F6N2O5/c1-34-18(32)16(30)10-11-28-17(31)12-2-6-14(7-3-12)29-15-8-4-13(5-9-15)19(33,20(22,23)24)21(25,26)27/h2-9,16,29-30,33H,10-11H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyHHQLMYYEKLLPAN-MRXNPFEDSA-N
XLogP3.40
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate with MolForge

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Related Compounds

4-[(4-carbamoylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832721
N-(3-hydroxy-4,4-dimethylpentyl)-4-(trifluoromethyl)benzamide
CID 71787595
N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 44968111
N-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)anilino]benzamide
CID 66550469
4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid
CID 107836274
N-(3-methoxypropyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109228132
(2S)-2-hydroxy-4-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 107833905
4-N-(3-hydroxypentyl)benzene-1,4-dicarboxamide
CID 115703395
3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162952
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
CID 159507354
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate?
The IUPAC name of methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate (CID 44968113) is methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate.
What is the SMILES notation for methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate?
The canonical SMILES for methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate is COC(=O)[C@H](O)CCNC(=O)c1ccc(Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate?
The InChIKey is HHQLMYYEKLLPAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F6N2O5/c1-34-18(32)16(30)10-11-28-17(31)12-2-6-14(7-3-12)29-15-8-4-13(5-9-15)19(33,20(22,23)24)21(25,26)27/h2-9,16,29-30,33H,10-11H2,1H3,(H,28,31)/t16-/m1/s1.
What are the key properties of methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate?
methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate has a molecular weight of 494.39 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoyl]amino]-2-hydroxybutanoate is sourced from PubChem (CID 44968113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).