methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate

C18H15F6N3O4 — CID 40842222

IUPACmethyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F6N3O4/c1-30-14(28)16(17(19,20)21,26-12-5-3-2-4-6-12)27-15(29)25-11-7-9-13(10-8-11)31-18(22,23)24/h2-10,26H,1H3,(H2,25,27,29)/t16-/m0/s1
InChIKeyKNPBQBVYSPGTJH-INIZCTEOSA-N
MW451.32 g/mol
LogP4.25
Rot. Bonds6

About methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate

methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate (PubChem CID 40842222) has the molecular formula C18H15F6N3O4 and a molecular weight of 451.32 g/mol. Its IUPAC name is methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
PubChem CID40842222
Molecular FormulaC18H15F6N3O4
Molecular Weight451.32 g/mol
Exact Mass451.10
IUPAC Namemethyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F6N3O4/c1-30-14(28)16(17(19,20)21,26-12-5-3-2-4-6-12)27-15(29)25-11-7-9-13(10-8-11)31-18(22,23)24/h2-10,26H,1H3,(H2,25,27,29)/t16-/m0/s1
InChIKeyKNPBQBVYSPGTJH-INIZCTEOSA-N
XLogP4.25
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate
CID 4640392
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4593681
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 139384617
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate (CID 40842222) is methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate is COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The InChIKey is KNPBQBVYSPGTJH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15F6N3O4/c1-30-14(28)16(17(19,20)21,26-12-5-3-2-4-6-12)27-15(29)25-11-7-9-13(10-8-11)31-18(22,23)24/h2-10,26H,1H3,(H2,25,27,29)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate has a molecular weight of 451.32 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 40842222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).