N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide

C18H21ClF4N4O2 — CID 58157011

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESCOCCNCCn1ncc(CC(=O)NCc2ccc(F)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C18H21ClF4N4O2/c1-29-7-5-24-4-6-27-17(18(21,22)23)13(11-26-27)8-16(28)25-10-12-2-3-14(20)9-15(12)19/h2-3,9,11,24H,4-8,10H2,1H3,(H,25,28)
InChIKeyDRMJLDRMOJGNSI-UHFFFAOYSA-N
MW436.84 g/mol
LogP2.79
Rot. Bonds10

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 58157011) has the molecular formula C18H21ClF4N4O2 and a molecular weight of 436.84 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide
PubChem CID58157011
Molecular FormulaC18H21ClF4N4O2
Molecular Weight436.84 g/mol
Exact Mass436.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESCOCCNCCn1ncc(CC(=O)NCc2ccc(F)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C18H21ClF4N4O2/c1-29-7-5-24-4-6-27-17(18(21,22)23)13(11-26-27)8-16(28)25-10-12-2-3-14(20)9-15(12)19/h2-3,9,11,24H,4-8,10H2,1H3,(H,25,28)
InChIKeyDRMJLDRMOJGNSI-UHFFFAOYSA-N
XLogP2.79
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide (CID 58157011) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide is COCCNCCn1ncc(CC(=O)NCc2ccc(F)cc2Cl)c1C(F)(F)F.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is DRMJLDRMOJGNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF4N4O2/c1-29-7-5-24-4-6-27-17(18(21,22)23)13(11-26-27)8-16(28)25-10-12-2-3-14(20)9-15(12)19/h2-3,9,11,24H,4-8,10H2,1H3,(H,25,28).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide has a molecular weight of 436.84 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 58157011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).