2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one

C17H24F3N3O2 — CID 126935871

IUPAC2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCCC2
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15(24)10-21-12-5-7-13(8-6-12)23-16(25)9-11-3-1-2-4-14(11)22-23/h9,12-13,15,21,24H,1-8,10H2
InChIKeyWYJGJYYRDGBFAY-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.12
Rot. Bonds4

About 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126935871) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126935871
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCCC2
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15(24)10-21-12-5-7-13(8-6-12)23-16(25)9-11-3-1-2-4-14(11)22-23/h9,12-13,15,21,24H,1-8,10H2
InChIKeyWYJGJYYRDGBFAY-UHFFFAOYSA-N
XLogP2.12
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126935871) is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCCC2.
What is the InChIKey of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is WYJGJYYRDGBFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c18-17(19,20)15(24)10-21-12-5-7-13(8-6-12)23-16(25)9-11-3-1-2-4-14(11)22-23/h9,12-13,15,21,24H,1-8,10H2.
What are the key properties of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 359.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126935871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).