8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine

C26H18ClF3N4O — CID 175468231

IUPAC8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine
SMILESFC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C16H10ClF3N2O.C10H8N2/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-9H,(H,21,22);1-8H
InChIKeyKRMVTSFSSNICRM-UHFFFAOYSA-N
MW494.90 g/mol
LogP7.67
Rot. Bonds4

About 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine

8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine (PubChem CID 175468231) has the molecular formula C26H18ClF3N4O and a molecular weight of 494.90 g/mol. Its IUPAC name is 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine
PubChem CID175468231
Molecular FormulaC26H18ClF3N4O
Molecular Weight494.90 g/mol
Exact Mass494.11
IUPAC Name8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine
SMILESFC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C16H10ClF3N2O.C10H8N2/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-9H,(H,21,22);1-8H
InChIKeyKRMVTSFSSNICRM-UHFFFAOYSA-N
XLogP7.67
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine?
The IUPAC name of 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine (CID 175468231) is 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine.
What is the SMILES notation for 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine?
The canonical SMILES for 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine is FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine?
The InChIKey is KRMVTSFSSNICRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O.C10H8N2/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-9H,(H,21,22);1-8H.
What are the key properties of 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine?
8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine has a molecular weight of 494.90 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;4-pyridin-4-ylpyridine is sourced from PubChem (CID 175468231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).