4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid

C18H23F3N2O3 — CID 122027435

IUPAC4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid
SMILESCC1(CC(F)(F)F)CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C18H23F3N2O3/c1-17(10-18(19,20)21)11-23(12-17)16(26)22-14(7-8-15(24)25)9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyRIHPRADROQRNFQ-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.45
Rot. Bonds7

About 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid

4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 122027435) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID122027435
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid
SMILESCC1(CC(F)(F)F)CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C18H23F3N2O3/c1-17(10-18(19,20)21)11-23(12-17)16(26)22-14(7-8-15(24)25)9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyRIHPRADROQRNFQ-UHFFFAOYSA-N
XLogP3.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-4-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122028048
4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027723
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
5-phenyl-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 122028250
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[3-(hydroxymethyl)-3-propylpyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027615
4-[[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028070
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid (CID 122027435) is 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid is CC1(CC(F)(F)F)CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)C1.
What is the InChIKey of 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is RIHPRADROQRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(10-18(19,20)21)11-23(12-17)16(26)22-14(7-8-15(24)25)9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid?
4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 372.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).