1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine

C21H22F3N3O — CID 155533790

IUPAC1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H22F3N3O/c1-28-17-9-6-14(7-10-17)13-25-20-18-12-15(21(22,23)24)8-11-19(18)27(26-20)16-4-2-3-5-16/h6-12,16H,2-5,13H2,1H3,(H,25,26)
InChIKeyLAIVIXMURJOQPW-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.79
Rot. Bonds5

About 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine

1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine (PubChem CID 155533790) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine.

Molecular Properties

Compound Name1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
PubChem CID155533790
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H22F3N3O/c1-28-17-9-6-14(7-10-17)13-25-20-18-12-15(21(22,23)24)8-11-19(18)27(26-20)16-4-2-3-5-16/h6-12,16H,2-5,13H2,1H3,(H,25,26)
InChIKeyLAIVIXMURJOQPW-UHFFFAOYSA-N
XLogP5.79
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The IUPAC name of 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine (CID 155533790) is 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine.
What is the SMILES notation for 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The canonical SMILES for 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine is COc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The InChIKey is LAIVIXMURJOQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-28-17-9-6-14(7-10-17)13-25-20-18-12-15(21(22,23)24)8-11-19(18)27(26-20)16-4-2-3-5-16/h6-12,16H,2-5,13H2,1H3,(H,25,26).
What are the key properties of 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine has a molecular weight of 389.42 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine is sourced from PubChem (CID 155533790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).