4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide

C16H25F2N5O2 — CID 118042537

IUPAC4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCc1cc(N/C(=N\CC(C)(C)O)NC(=O)C2CCC(F)(F)CC2)n[nH]1
InChIInChI=1S/C16H25F2N5O2/c1-10-8-12(23-22-10)20-14(19-9-15(2,3)25)21-13(24)11-4-6-16(17,18)7-5-11/h8,11,25H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyGJTUYYKKSVLMOM-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.20
Rot. Bonds4

About 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 118042537) has the molecular formula C16H25F2N5O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID118042537
Molecular FormulaC16H25F2N5O2
Molecular Weight357.41 g/mol
Exact Mass357.20
IUPAC Name4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCc1cc(N/C(=N\CC(C)(C)O)NC(=O)C2CCC(F)(F)CC2)n[nH]1
InChIInChI=1S/C16H25F2N5O2/c1-10-8-12(23-22-10)20-14(19-9-15(2,3)25)21-13(24)11-4-6-16(17,18)7-5-11/h8,11,25H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyGJTUYYKKSVLMOM-UHFFFAOYSA-N
XLogP2.20
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide (CID 118042537) is 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide is Cc1cc(N/C(=N\CC(C)(C)O)NC(=O)C2CCC(F)(F)CC2)n[nH]1.
What is the InChIKey of 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is GJTUYYKKSVLMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5O2/c1-10-8-12(23-22-10)20-14(19-9-15(2,3)25)21-13(24)11-4-6-16(17,18)7-5-11/h8,11,25H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,24).
What are the key properties of 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118042537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).