methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate

C21H21F6N3O3 — CID 89310762

IUPACmethyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(C)C
InChIInChI=1S/C21H21F6N3O3/c1-11(2)15(18(31)33-3)29-19(32)30-16(12-6-8-13(9-7-12)20(22,23)24)17-14(21(25,26)27)5-4-10-28-17/h4-11,15-16H,1-3H3,(H2,29,30,32)/t15-,16-/m0/s1
InChIKeyWOIFWMXRKBCOPD-HOTGVXAUSA-N
MW477.41 g/mol
LogP4.71
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate

methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate (PubChem CID 89310762) has the molecular formula C21H21F6N3O3 and a molecular weight of 477.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
PubChem CID89310762
Molecular FormulaC21H21F6N3O3
Molecular Weight477.41 g/mol
Exact Mass477.15
IUPAC Namemethyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(C)C
InChIInChI=1S/C21H21F6N3O3/c1-11(2)15(18(31)33-3)29-19(32)30-16(12-6-8-13(9-7-12)20(22,23)24)17-14(21(25,26)27)5-4-10-28-17/h4-11,15-16H,1-3H3,(H2,29,30,32)/t15-,16-/m0/s1
InChIKeyWOIFWMXRKBCOPD-HOTGVXAUSA-N
XLogP4.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate (CID 89310762) is methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate is COC(=O)[C@@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The InChIKey is WOIFWMXRKBCOPD-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21F6N3O3/c1-11(2)15(18(31)33-3)29-19(32)30-16(12-6-8-13(9-7-12)20(22,23)24)17-14(21(25,26)27)5-4-10-28-17/h4-11,15-16H,1-3H3,(H2,29,30,32)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate has a molecular weight of 477.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate is sourced from PubChem (CID 89310762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).