[3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid

C23H29FN4O4 — CID 69233798

IUPAC[3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
SMILESCCCCC(CC1(Cc2ccc(F)cc2)CCC1)(NC(=O)O)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C23H29FN4O4/c1-2-3-12-23(27-21(31)32,19(29)20(30)26-18-9-13-25-28-18)15-22(10-4-11-22)14-16-5-7-17(24)8-6-16/h5-9,13,27H,2-4,10-12,14-15H2,1H3,(H,31,32)(H2,25,26,28,30)
InChIKeyNPCJKKAKJQIJGF-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.06
Rot. Bonds11

About [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid

[3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid (PubChem CID 69233798) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
PubChem CID69233798
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name[3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
SMILESCCCCC(CC1(Cc2ccc(F)cc2)CCC1)(NC(=O)O)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C23H29FN4O4/c1-2-3-12-23(27-21(31)32,19(29)20(30)26-18-9-13-25-28-18)15-22(10-4-11-22)14-16-5-7-17(24)8-6-16/h5-9,13,27H,2-4,10-12,14-15H2,1H3,(H,31,32)(H2,25,26,28,30)
InChIKeyNPCJKKAKJQIJGF-UHFFFAOYSA-N
XLogP4.06
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?
The IUPAC name of [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid (CID 69233798) is [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid.
What is the SMILES notation for [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?
The canonical SMILES for [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid is CCCCC(CC1(Cc2ccc(F)cc2)CCC1)(NC(=O)O)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?
The InChIKey is NPCJKKAKJQIJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-2-3-12-23(27-21(31)32,19(29)20(30)26-18-9-13-25-28-18)15-22(10-4-11-22)14-16-5-7-17(24)8-6-16/h5-9,13,27H,2-4,10-12,14-15H2,1H3,(H,31,32)(H2,25,26,28,30).
What are the key properties of [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?
[3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid has a molecular weight of 444.51 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 69233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).