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

C22H21ClF4N4O — CID 59186812

IUPAC2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2n[nH]c3cccc(F)c23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H21ClF4N4O/c23-16-9-6-13(22(25,26)27)10-15(16)21(32)29-14-7-4-12(5-8-14)11-28-20-19-17(24)2-1-3-18(19)30-31-20/h1-3,6,9-10,12,14H,4-5,7-8,11H2,(H,29,32)(H2,28,30,31)
InChIKeyGRGKFMBHYZKZMN-UHFFFAOYSA-N
MW468.88 g/mol
LogP5.77
Rot. Bonds5

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

2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186812) has the molecular formula C22H21ClF4N4O and a molecular weight of 468.88 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186812
Molecular FormulaC22H21ClF4N4O
Molecular Weight468.88 g/mol
Exact Mass468.13
IUPAC Name2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2n[nH]c3cccc(F)c23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H21ClF4N4O/c23-16-9-6-13(22(25,26)27)10-15(16)21(32)29-14-7-4-12(5-8-14)11-28-20-19-17(24)2-1-3-18(19)30-31-20/h1-3,6,9-10,12,14H,4-5,7-8,11H2,(H,29,32)(H2,28,30,31)
InChIKeyGRGKFMBHYZKZMN-UHFFFAOYSA-N
XLogP5.77
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 55.77
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-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186812) is 2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNc2n[nH]c3cccc(F)c23)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is GRGKFMBHYZKZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O/c23-16-9-6-13(22(25,26)27)10-15(16)21(32)29-14-7-4-12(5-8-14)11-28-20-19-17(24)2-1-3-18(19)30-31-20/h1-3,6,9-10,12,14H,4-5,7-8,11H2,(H,29,32)(H2,28,30,31).
What are the key properties of 2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 468.88 g/mol, XLogP of 5.77, 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-[[(4-fluoro-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).