3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C22H25F3N4O5 — CID 11102917

IUPAC3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
InChIKeyDPRPMOCPAJEXJM-UHFFFAOYSA-N
MW482.46 g/mol
LogP2.93
Rot. Bonds12

About 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 11102917) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID11102917
Molecular FormulaC22H25F3N4O5
Molecular Weight482.46 g/mol
Exact Mass482.18
IUPAC Name3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
InChIKeyDPRPMOCPAJEXJM-UHFFFAOYSA-N
XLogP2.93
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 11102917) is 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is DPRPMOCPAJEXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 482.46 g/mol, XLogP of 2.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 11102917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).