2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile

C21H19F3N4O — CID 141281123

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)c3ccccc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)20-17-3-1-2-4-19(17)28(27-20)15-8-5-13(12-25)18(11-15)26-14-6-9-16(29)10-7-14/h1-5,8,11,14,16,26,29H,6-7,9-10H2
InChIKeyBPQPVPXUMUPZGC-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.63
Rot. Bonds3

About 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile

2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile (PubChem CID 141281123) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile
PubChem CID141281123
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)c3ccccc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)20-17-3-1-2-4-19(17)28(27-20)15-8-5-13(12-25)18(11-15)26-14-6-9-16(29)10-7-14/h1-5,8,11,14,16,26,29H,6-7,9-10H2
InChIKeyBPQPVPXUMUPZGC-UHFFFAOYSA-N
XLogP4.63
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile (CID 141281123) is 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(C(F)(F)F)c3ccccc32)cc1NC1CCC(O)CC1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile?
The InChIKey is BPQPVPXUMUPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)20-17-3-1-2-4-19(17)28(27-20)15-8-5-13(12-25)18(11-15)26-14-6-9-16(29)10-7-14/h1-5,8,11,14,16,26,29H,6-7,9-10H2.
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile?
2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile has a molecular weight of 400.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile is sourced from PubChem (CID 141281123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).