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

C20H19F6N3O3 — CID 159164409

IUPACmethyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
SMILESCCC(NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C20H19F6N3O3/c1-3-14(17(30)32-2)28-18(31)29-15(11-6-8-12(9-7-11)19(21,22)23)16-13(20(24,25)26)5-4-10-27-16/h4-10,14-15H,3H2,1-2H3,(H2,28,29,31)/t14?,15-/m0/s1
InChIKeyFYIOQBDCFAEJKN-LOACHALJSA-N
MW463.38 g/mol
LogP4.46
Rot. Bonds6

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

methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate (PubChem CID 159164409) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
PubChem CID159164409
Molecular FormulaC20H19F6N3O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC Namemethyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
SMILESCCC(NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C20H19F6N3O3/c1-3-14(17(30)32-2)28-18(31)29-15(11-6-8-12(9-7-11)19(21,22)23)16-13(20(24,25)26)5-4-10-27-16/h4-10,14-15H,3H2,1-2H3,(H2,28,29,31)/t14?,15-/m0/s1
InChIKeyFYIOQBDCFAEJKN-LOACHALJSA-N
XLogP4.46
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310762
methyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310763
ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310785
1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310502
ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate
CID 123639667
3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid
CID 89311002
5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide
CID 89310600
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572
4-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 123503906
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 71487310
3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 89310513
1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 159774155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The IUPAC name of methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate (CID 159164409) is methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The canonical SMILES for methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate is CCC(NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The InChIKey is FYIOQBDCFAEJKN-LOACHALJSA-N. The full InChI is InChI=1S/C20H19F6N3O3/c1-3-14(17(30)32-2)28-18(31)29-15(11-6-8-12(9-7-11)19(21,22)23)16-13(20(24,25)26)5-4-10-27-16/h4-10,14-15H,3H2,1-2H3,(H2,28,29,31)/t14?,15-/m0/s1.
What are the key properties of methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate has a molecular weight of 463.38 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate is sourced from PubChem (CID 159164409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).