4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

C18H23F2N5O3 — CID 122027954

IUPAC4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1ncnn1CC(F)F)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H23F2N5O3/c1-24(11-16-21-12-22-25(16)10-15(19)20)18(28)23-14(7-8-17(26)27)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyQZVPWZROSZSIPG-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.16
Rot. Bonds10

About 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027954) has the molecular formula C18H23F2N5O3 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027954
Molecular FormulaC18H23F2N5O3
Molecular Weight395.41 g/mol
Exact Mass395.18
IUPAC Name4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1ncnn1CC(F)F)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H23F2N5O3/c1-24(11-16-21-12-22-25(16)10-15(19)20)18(28)23-14(7-8-17(26)27)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyQZVPWZROSZSIPG-UHFFFAOYSA-N
XLogP2.16
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid with MolForge

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Related Compounds

4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027640
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
4-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027340
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027679
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[[(1R,2R)-2-hydroxycyclohexyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122028067
4-[[methyl(pent-4-enyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028340
N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide
CID 167912974

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (CID 122027954) is 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is CN(Cc1ncnn1CC(F)F)C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is QZVPWZROSZSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O3/c1-24(11-16-21-12-22-25(16)10-15(19)20)18(28)23-14(7-8-17(26)27)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 395.41 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).