6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine

C27H25F3N4O — CID 70853153

IUPAC6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(-c2cccc3ccc(CNc4cccc(CN5CCOCC5)n4)nc23)c1
InChIInChI=1S/C27H25F3N4O/c28-27(29,30)21-6-1-5-20(16-21)24-8-2-4-19-10-11-22(33-26(19)24)17-31-25-9-3-7-23(32-25)18-34-12-14-35-15-13-34/h1-11,16H,12-15,17-18H2,(H,31,32)
InChIKeyMDLCWFUPOLJTCM-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.76
Rot. Bonds6

About 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine

6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine (PubChem CID 70853153) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine
PubChem CID70853153
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(-c2cccc3ccc(CNc4cccc(CN5CCOCC5)n4)nc23)c1
InChIInChI=1S/C27H25F3N4O/c28-27(29,30)21-6-1-5-20(16-21)24-8-2-4-19-10-11-22(33-26(19)24)17-31-25-9-3-7-23(32-25)18-34-12-14-35-15-13-34/h1-11,16H,12-15,17-18H2,(H,31,32)
InChIKeyMDLCWFUPOLJTCM-UHFFFAOYSA-N
XLogP5.76
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine (CID 70853153) is 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine is FC(F)(F)c1cccc(-c2cccc3ccc(CNc4cccc(CN5CCOCC5)n4)nc23)c1.
What is the InChIKey of 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine?
The InChIKey is MDLCWFUPOLJTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c28-27(29,30)21-6-1-5-20(16-21)24-8-2-4-19-10-11-22(33-26(19)24)17-31-25-9-3-7-23(32-25)18-34-12-14-35-15-13-34/h1-11,16H,12-15,17-18H2,(H,31,32).
What are the key properties of 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine?
6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine has a molecular weight of 478.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(morpholin-4-ylmethyl)-N-[[8-[3-(trifluoromethyl)phenyl]quinolin-2-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 70853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).