2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C25H22ClF3N4O — CID 126531253

IUPAC2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N4O/c1-14(17-6-4-5-7-19(17)25(27,28)29)33-22-18-10-15(8-9-21(18)30-13-20(22)26)16-11-31-23(32-12-16)24(2,3)34/h4-14,34H,1-3H3,(H,30,33)
InChIKeyWYZRRTANWFIKNF-UHFFFAOYSA-N
MW486.93 g/mol
LogP6.76
Rot. Bonds5

About 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531253) has the molecular formula C25H22ClF3N4O and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531253
Molecular FormulaC25H22ClF3N4O
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Name2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N4O/c1-14(17-6-4-5-7-19(17)25(27,28)29)33-22-18-10-15(8-9-21(18)30-13-20(22)26)16-11-31-23(32-12-16)24(2,3)34/h4-14,34H,1-3H3,(H,30,33)
InChIKeyWYZRRTANWFIKNF-UHFFFAOYSA-N
XLogP6.76
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126531253) is 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is WYZRRTANWFIKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O/c1-14(17-6-4-5-7-19(17)25(27,28)29)33-22-18-10-15(8-9-21(18)30-13-20(22)26)16-11-31-23(32-12-16)24(2,3)34/h4-14,34H,1-3H3,(H,30,33).
What are the key properties of 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 486.93 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).