N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C28H24ClF4N3O3 — CID 123399766

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C28H24ClF4N3O3/c1-15(2)18-11-22(16-6-7-21(30)20(29)10-16)36-24(13-18)27(38,28(31,32)33)14-35-26(37)19-9-17-5-4-8-34-25(17)23(12-19)39-3/h4-13,15,38H,14H2,1-3H3,(H,35,37)
InChIKeyCQSBVBPULDLQKN-UHFFFAOYSA-N
MW561.96 g/mol
LogP6.40
Rot. Bonds7

About N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 123399766) has the molecular formula C28H24ClF4N3O3 and a molecular weight of 561.96 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
PubChem CID123399766
Molecular FormulaC28H24ClF4N3O3
Molecular Weight561.96 g/mol
Exact Mass561.14
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C28H24ClF4N3O3/c1-15(2)18-11-22(16-6-7-21(30)20(29)10-16)36-24(13-18)27(38,28(31,32)33)14-35-26(37)19-9-17-5-4-8-34-25(17)23(12-19)39-3/h4-13,15,38H,14H2,1-3H3,(H,35,37)
InChIKeyCQSBVBPULDLQKN-UHFFFAOYSA-N
XLogP6.40
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-quinolin-8-yloxyethylamino)methyl]piperidin-1-yl]methanone
CID 132256724
(3,4-Dichlorophenyl)-[4-fluoro-4-[(2-quinolin-8-yloxyethylamino)methyl]piperidin-1-yl]methanone
CID 132256810
N-[(5-chloro-8-hydroxyquinolin-7-yl)(4-methylphenyl)methyl]-3-methoxybenzamide
CID 2897031
8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
CID 156896076
N-[(5-chloro-8-hydroxyquinolin-7-yl)(phenyl)methyl]-3-methoxybenzamide
CID 2897585
US11420976, Example 30
CID 156809842
US11420976, Example 16
CID 156809888
US11420976, Example 11
CID 156809935
US11420976, Example 6
CID 156809951
US11420976, Example 5
CID 156809961
US11420976, Example 10
CID 163633832
US11420976, Example 17
CID 165436685

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 123399766) is N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc2cccnc12.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The InChIKey is CQSBVBPULDLQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3O3/c1-15(2)18-11-22(16-6-7-21(30)20(29)10-16)36-24(13-18)27(38,28(31,32)33)14-35-26(37)19-9-17-5-4-8-34-25(17)23(12-19)39-3/h4-13,15,38H,14H2,1-3H3,(H,35,37).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 561.96 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-yl-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 123399766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).