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

C16H22F5N5O2 — CID 118047794

IUPAC4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)(O)C/N=C(\NC(=O)C1CCC(F)(F)CC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H22F5N5O2/c1-14(2,28)8-22-13(23-11-7-10(25-26-11)16(19,20)21)24-12(27)9-3-5-15(17,18)6-4-9/h7,9,28H,3-6,8H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyIJOVNAZLMIUFEE-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.91
Rot. Bonds4

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

4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 118047794) has the molecular formula C16H22F5N5O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID118047794
Molecular FormulaC16H22F5N5O2
Molecular Weight411.38 g/mol
Exact Mass411.17
IUPAC Name4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)(O)C/N=C(\NC(=O)C1CCC(F)(F)CC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H22F5N5O2/c1-14(2,28)8-22-13(23-11-7-10(25-26-11)16(19,20)21)24-12(27)9-3-5-15(17,18)6-4-9/h7,9,28H,3-6,8H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyIJOVNAZLMIUFEE-UHFFFAOYSA-N
XLogP2.91
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.91
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-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (CID 118047794) is 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is CC(C)(O)C/N=C(\NC(=O)C1CCC(F)(F)CC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is IJOVNAZLMIUFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F5N5O2/c1-14(2,28)8-22-13(23-11-7-10(25-26-11)16(19,20)21)24-12(27)9-3-5-15(17,18)6-4-9/h7,9,28H,3-6,8H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 411.38 g/mol, XLogP of 2.91, 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-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118047794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).