methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate

C17H15F3N2O4 — CID 7013170

IUPACmethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
SMILESCOC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4/c1-26-14(23)16(25,17(18,19)20)11-7-9-13(10-8-11)22-15(24)21-12-5-3-2-4-6-12/h2-10,25H,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeySBAJEKRMOWLFFB-INIZCTEOSA-N
MW368.31 g/mol
LogP3.25
Rot. Bonds4

About methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate

methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate (PubChem CID 7013170) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
PubChem CID7013170
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
SMILESCOC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4/c1-26-14(23)16(25,17(18,19)20)11-7-9-13(10-8-11)22-15(24)21-12-5-3-2-4-6-12/h2-10,25H,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeySBAJEKRMOWLFFB-INIZCTEOSA-N
XLogP3.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 45493078
methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817861
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate
CID 3515626
ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 659901
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 40842222
ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
CID 2966980
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3331167
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
N-methoxy-4-(phenylcarbamoylamino)benzamide
CID 33101054

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate (CID 7013170) is methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate is COC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate?
The InChIKey is SBAJEKRMOWLFFB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-26-14(23)16(25,17(18,19)20)11-7-9-13(10-8-11)22-15(24)21-12-5-3-2-4-6-12/h2-10,25H,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate?
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate has a molecular weight of 368.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate is sourced from PubChem (CID 7013170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).