1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol

C21H25F6N3O — CID 54577876

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol
SMILESCC(CNC1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H25F6N3O/c1-12(10-29-13-5-2-3-6-13)28-11-17(31)15-9-18(21(25,26)27)30-19-14(15)7-4-8-16(19)20(22,23)24/h4,7-9,12-13,17,28-29,31H,2-3,5-6,10-11H2,1H3
InChIKeyVKFDIGARNLAZKL-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.82
Rot. Bonds7

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol (PubChem CID 54577876) has the molecular formula C21H25F6N3O and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol
PubChem CID54577876
Molecular FormulaC21H25F6N3O
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol
SMILESCC(CNC1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H25F6N3O/c1-12(10-29-13-5-2-3-6-13)28-11-17(31)15-9-18(21(25,26)27)30-19-14(15)7-4-8-16(19)20(22,23)24/h4,7-9,12-13,17,28-29,31H,2-3,5-6,10-11H2,1H3
InChIKeyVKFDIGARNLAZKL-UHFFFAOYSA-N
XLogP4.82
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol (CID 54577876) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol is CC(CNC1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol?
The InChIKey is VKFDIGARNLAZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F6N3O/c1-12(10-29-13-5-2-3-6-13)28-11-17(31)15-9-18(21(25,26)27)30-19-14(15)7-4-8-16(19)20(22,23)24/h4,7-9,12-13,17,28-29,31H,2-3,5-6,10-11H2,1H3.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol has a molecular weight of 449.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol is sourced from PubChem (CID 54577876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).