N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide

C17H26F3N5O — CID 72694998

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide
SMILESCC(C)(C)/N=C(/NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H26F3N5O/c1-16(2,3)23-15(21-13-10-12(24-25-13)17(18,19)20)22-14(26)9-11-7-5-4-6-8-11/h10-11H,4-9H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyHYWKYYIAXSWGKK-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.08
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide (PubChem CID 72694998) has the molecular formula C17H26F3N5O and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide
PubChem CID72694998
Molecular FormulaC17H26F3N5O
Molecular Weight373.42 g/mol
Exact Mass373.21
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide
SMILESCC(C)(C)/N=C(/NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H26F3N5O/c1-16(2,3)23-15(21-13-10-12(24-25-13)17(18,19)20)22-14(26)9-11-7-5-4-6-8-11/h10-11H,4-9H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyHYWKYYIAXSWGKK-UHFFFAOYSA-N
XLogP4.08
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide (CID 72694998) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide is CC(C)(C)/N=C(/NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide?
The InChIKey is HYWKYYIAXSWGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O/c1-16(2,3)23-15(21-13-10-12(24-25-13)17(18,19)20)22-14(26)9-11-7-5-4-6-8-11/h10-11H,4-9H2,1-3H3,(H3,21,22,23,24,25,26).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide has a molecular weight of 373.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide is sourced from PubChem (CID 72694998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).