5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride

C21H23ClF3N3O5 — CID 44571995

IUPAC5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)o2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O5.ClH/c22-14-11-16(24)15(23)9-12(14)8-13(25)10-19(28)26-4-1-5-27(7-6-26)20(29)17-2-3-18(32-17)21(30)31;/h2-3,9,11,13H,1,4-8,10,25H2,(H,30,31);1H/t13-;/m1./s1
InChIKeyDSGNBTMMDFFSHF-BTQNPOSSSA-N
MW489.88 g/mol
LogP2.45
Rot. Bonds6

About 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride (PubChem CID 44571995) has the molecular formula C21H23ClF3N3O5 and a molecular weight of 489.88 g/mol. Its IUPAC name is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride
PubChem CID44571995
Molecular FormulaC21H23ClF3N3O5
Molecular Weight489.88 g/mol
Exact Mass489.13
IUPAC Name5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)o2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O5.ClH/c22-14-11-16(24)15(23)9-12(14)8-13(25)10-19(28)26-4-1-5-27(7-6-26)20(29)17-2-3-18(32-17)21(30)31;/h2-3,9,11,13H,1,4-8,10,25H2,(H,30,31);1H/t13-;/m1./s1
InChIKeyDSGNBTMMDFFSHF-BTQNPOSSSA-N
XLogP2.45
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride (CID 44571995) is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)o2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride?
The InChIKey is DSGNBTMMDFFSHF-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H22F3N3O5.ClH/c22-14-11-16(24)15(23)9-12(14)8-13(25)10-19(28)26-4-1-5-27(7-6-26)20(29)17-2-3-18(32-17)21(30)31;/h2-3,9,11,13H,1,4-8,10,25H2,(H,30,31);1H/t13-;/m1./s1.
What are the key properties of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride?
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride has a molecular weight of 489.88 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 44571995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).