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

C21H21ClF3N3O — CID 155517262

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C21H21ClF3N3O/c1-29-19-9-6-13(10-17(19)22)12-26-20-16-11-14(21(23,24)25)7-8-18(16)28(27-20)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,26,27)
InChIKeyGGHHCCPCINLFFA-UHFFFAOYSA-N
MW423.87 g/mol
LogP6.44
Rot. Bonds5

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

N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine (PubChem CID 155517262) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine
PubChem CID155517262
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C21H21ClF3N3O/c1-29-19-9-6-13(10-17(19)22)12-26-20-16-11-14(21(23,24)25)7-8-18(16)28(27-20)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,26,27)
InChIKeyGGHHCCPCINLFFA-UHFFFAOYSA-N
XLogP6.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine (CID 155517262) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine is COc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine?
The InChIKey is GGHHCCPCINLFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-29-19-9-6-13(10-17(19)22)12-26-20-16-11-14(21(23,24)25)7-8-18(16)28(27-20)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,26,27).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine has a molecular weight of 423.87 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-1-cyclopentyl-5-(trifluoromethyl)indazol-3-amine is sourced from PubChem (CID 155517262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).