[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid

C22H38F2N4O2 — CID 146598869

IUPAC[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(C2CCC(CCCCCCCN)CC2)nc1C(F)F
InChIInChI=1S/C22H38F2N4O2/c1-22(2,3)28(21(29)30)18-15-27(26-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-4-6-8-14-25/h15-17,20H,4-14,25H2,1-3H3,(H,29,30)
InChIKeyXGDIUPJNBNCXPT-UHFFFAOYSA-N
MW428.57 g/mol
LogP6.13
Rot. Bonds10

About [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid

[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid (PubChem CID 146598869) has the molecular formula C22H38F2N4O2 and a molecular weight of 428.57 g/mol. Its IUPAC name is [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid
PubChem CID146598869
Molecular FormulaC22H38F2N4O2
Molecular Weight428.57 g/mol
Exact Mass428.30
IUPAC Name[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(C2CCC(CCCCCCCN)CC2)nc1C(F)F
InChIInChI=1S/C22H38F2N4O2/c1-22(2,3)28(21(29)30)18-15-27(26-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-4-6-8-14-25/h15-17,20H,4-14,25H2,1-3H3,(H,29,30)
InChIKeyXGDIUPJNBNCXPT-UHFFFAOYSA-N
XLogP6.13
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid (CID 146598869) is [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1cn(C2CCC(CCCCCCCN)CC2)nc1C(F)F.
What is the InChIKey of [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid?
The InChIKey is XGDIUPJNBNCXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2N4O2/c1-22(2,3)28(21(29)30)18-15-27(26-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-4-6-8-14-25/h15-17,20H,4-14,25H2,1-3H3,(H,29,30).
What are the key properties of [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid?
[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid has a molecular weight of 428.57 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 146598869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).