4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol

C20H23F3N4O2 — CID 59333350

IUPAC4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2c2c1ncn2C1CCC(O)CC1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)12-2-7-15-16(10-12)26-19(24-8-1-9-28)17-18(15)27(11-25-17)13-3-5-14(29)6-4-13/h2,7,10-11,13-14,28-29H,1,3-6,8-9H2,(H,24,26)
InChIKeyOFBCXWDAJQQDEJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.87
Rot. Bonds5

About 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol

4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol (PubChem CID 59333350) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol
PubChem CID59333350
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2c2c1ncn2C1CCC(O)CC1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)12-2-7-15-16(10-12)26-19(24-8-1-9-28)17-18(15)27(11-25-17)13-3-5-14(29)6-4-13/h2,7,10-11,13-14,28-29H,1,3-6,8-9H2,(H,24,26)
InChIKeyOFBCXWDAJQQDEJ-UHFFFAOYSA-N
XLogP3.87
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol (CID 59333350) is 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2c2c1ncn2C1CCC(O)CC1.
What is the InChIKey of 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol?
The InChIKey is OFBCXWDAJQQDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)12-2-7-15-16(10-12)26-19(24-8-1-9-28)17-18(15)27(11-25-17)13-3-5-14(29)6-4-13/h2,7,10-11,13-14,28-29H,1,3-6,8-9H2,(H,24,26).
What are the key properties of 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol?
4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol has a molecular weight of 408.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 59333350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).