2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide

C17H26F3N5O2 — CID 72694586

IUPAC2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCC(C)(O)C/N=C(\NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,27)10-21-15(22-13-9-12(24-25-13)17(18,19)20)23-14(26)8-11-6-4-3-5-7-11/h9,11,27H,3-8,10H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyFHJKFGKYTOGQJP-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.05
Rot. Bonds5

About 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide

2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (PubChem CID 72694586) has the molecular formula C17H26F3N5O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
PubChem CID72694586
Molecular FormulaC17H26F3N5O2
Molecular Weight389.42 g/mol
Exact Mass389.20
IUPAC Name2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCC(C)(O)C/N=C(\NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,27)10-21-15(22-13-9-12(24-25-13)17(18,19)20)23-14(26)8-11-6-4-3-5-7-11/h9,11,27H,3-8,10H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyFHJKFGKYTOGQJP-UHFFFAOYSA-N
XLogP3.05
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.05
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 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (CID 72694586) is 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is CC(C)(O)C/N=C(\NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The InChIKey is FHJKFGKYTOGQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2/c1-16(2,27)10-21-15(22-13-9-12(24-25-13)17(18,19)20)23-14(26)8-11-6-4-3-5-7-11/h9,11,27H,3-8,10H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide has a molecular weight of 389.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is sourced from PubChem (CID 72694586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).