4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid

C16H17F3N4O4 — CID 122078908

IUPAC4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H17F3N4O4/c1-15(2,8-7-11(24)25)22-14(26)20-10-5-3-9(4-6-10)12-21-13(27-23-12)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyKJJNLARKUWRDPD-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.52
Rot. Bonds6

About 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid (PubChem CID 122078908) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid
PubChem CID122078908
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H17F3N4O4/c1-15(2,8-7-11(24)25)22-14(26)20-10-5-3-9(4-6-10)12-21-13(27-23-12)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyKJJNLARKUWRDPD-UHFFFAOYSA-N
XLogP3.52
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122089266
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
CID 122078725
4-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 120561997
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
(2S)-2-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 119314171
4-methyl-4-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoylamino]pentanoic acid
CID 122077598
4-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086537
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 134367045
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
7-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]heptanamide
CID 119767457

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid (CID 122078908) is 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid?
The InChIKey is KJJNLARKUWRDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(2,8-7-11(24)25)22-14(26)20-10-5-3-9(4-6-10)12-21-13(27-23-12)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,24,25)(H2,20,22,26).
What are the key properties of 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid has a molecular weight of 386.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122078908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).