2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C22H21Cl2F3N4O — CID 59186796

IUPAC2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2n[nH]c3ccc(Cl)cc23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H21Cl2F3N4O/c23-14-4-8-19-17(10-14)20(31-30-19)28-11-12-1-5-15(6-2-12)29-21(32)16-9-13(22(25,26)27)3-7-18(16)24/h3-4,7-10,12,15H,1-2,5-6,11H2,(H,29,32)(H2,28,30,31)
InChIKeyREYMHBNIBCNYTQ-UHFFFAOYSA-N
MW485.34 g/mol
LogP6.29
Rot. Bonds5

About 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186796) has the molecular formula C22H21Cl2F3N4O and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186796
Molecular FormulaC22H21Cl2F3N4O
Molecular Weight485.34 g/mol
Exact Mass484.10
IUPAC Name2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2n[nH]c3ccc(Cl)cc23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H21Cl2F3N4O/c23-14-4-8-19-17(10-14)20(31-30-19)28-11-12-1-5-15(6-2-12)29-21(32)16-9-13(22(25,26)27)3-7-18(16)24/h3-4,7-10,12,15H,1-2,5-6,11H2,(H,29,32)(H2,28,30,31)
InChIKeyREYMHBNIBCNYTQ-UHFFFAOYSA-N
XLogP6.29
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186796) is 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNc2n[nH]c3ccc(Cl)cc23)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is REYMHBNIBCNYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O/c23-14-4-8-19-17(10-14)20(31-30-19)28-11-12-1-5-15(6-2-12)29-21(32)16-9-13(22(25,26)27)3-7-18(16)24/h3-4,7-10,12,15H,1-2,5-6,11H2,(H,29,32)(H2,28,30,31).
What are the key properties of 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 485.34 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(5-chloro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).