4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide

C16H14ClF4N5O — CID 67965742

IUPAC4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(=N/C1CCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H14ClF4N5O/c17-10-5-4-8(6-11(10)18)14(27)24-15(22-9-2-1-3-9)23-13-7-12(25-26-13)16(19,20)21/h4-7,9H,1-3H2,(H3,22,23,24,25,26,27)
InChIKeyZXEWIZQQAYOAJU-UHFFFAOYSA-N
MW403.77 g/mol
LogP3.97
Rot. Bonds3

About 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide

4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 67965742) has the molecular formula C16H14ClF4N5O and a molecular weight of 403.77 g/mol. Its IUPAC name is 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
PubChem CID67965742
Molecular FormulaC16H14ClF4N5O
Molecular Weight403.77 g/mol
Exact Mass403.08
IUPAC Name4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(=N/C1CCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H14ClF4N5O/c17-10-5-4-8(6-11(10)18)14(27)24-15(22-9-2-1-3-9)23-13-7-12(25-26-13)16(19,20)21/h4-7,9H,1-3H2,(H3,22,23,24,25,26,27)
InChIKeyZXEWIZQQAYOAJU-UHFFFAOYSA-N
XLogP3.97
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 53.97
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 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (CID 67965742) is 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is O=C(N/C(=N/C1CCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is ZXEWIZQQAYOAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N5O/c17-10-5-4-8(6-11(10)18)14(27)24-15(22-9-2-1-3-9)23-13-7-12(25-26-13)16(19,20)21/h4-7,9H,1-3H2,(H3,22,23,24,25,26,27).
What are the key properties of 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 403.77 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 67965742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).