2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide

C18H20ClF3N4O — CID 166343569

IUPAC2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
SMILESNC(CCc1cn[nH]c1C(F)(F)F)C(=O)NC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H20ClF3N4O/c19-13-5-3-12(4-6-13)17(8-1-9-17)25-16(27)14(23)7-2-11-10-24-26-15(11)18(20,21)22/h3-6,10,14H,1-2,7-9,23H2,(H,24,26)(H,25,27)
InChIKeyPAHGMNIKUFHNEA-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.54
Rot. Bonds6

About 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide

2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide (PubChem CID 166343569) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
PubChem CID166343569
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
SMILESNC(CCc1cn[nH]c1C(F)(F)F)C(=O)NC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H20ClF3N4O/c19-13-5-3-12(4-6-13)17(8-1-9-17)25-16(27)14(23)7-2-11-10-24-26-15(11)18(20,21)22/h3-6,10,14H,1-2,7-9,23H2,(H,24,26)(H,25,27)
InChIKeyPAHGMNIKUFHNEA-UHFFFAOYSA-N
XLogP3.54
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
The IUPAC name of 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide (CID 166343569) is 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide.
What is the SMILES notation for 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
The canonical SMILES for 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide is NC(CCc1cn[nH]c1C(F)(F)F)C(=O)NC1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
The InChIKey is PAHGMNIKUFHNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c19-13-5-3-12(4-6-13)17(8-1-9-17)25-16(27)14(23)7-2-11-10-24-26-15(11)18(20,21)22/h3-6,10,14H,1-2,7-9,23H2,(H,24,26)(H,25,27).
What are the key properties of 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide has a molecular weight of 400.83 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(4-chlorophenyl)cyclobutyl]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide is sourced from PubChem (CID 166343569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).