8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide

C29H29ClF4N4O3 — CID 164910620

IUPAC8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide
SMILESCCOCc1c(C)cc(CCc2cc(Cl)c3ncc(C(F)(F)F)cc3c2)nc1-c1ccc(F)cc1.NC=O.NC=O
InChIInChI=1S/C27H23ClF4N2O.2CH3NO/c1-3-35-15-23-16(2)10-22(34-25(23)18-5-7-21(29)8-6-18)9-4-17-11-19-13-20(27(30,31)32)14-33-26(19)24(28)12-17;2*2-1-3/h5-8,10-14H,3-4,9,15H2,1-2H3;2*1H,(H2,2,3)
InChIKeyUHIILDHTQHDGFY-UHFFFAOYSA-N
MW593.02 g/mol
LogP5.94
Rot. Bonds7

About 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide

8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide (PubChem CID 164910620) has the molecular formula C29H29ClF4N4O3 and a molecular weight of 593.02 g/mol. Its IUPAC name is 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide.

Molecular Properties

Compound Name8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide
PubChem CID164910620
Molecular FormulaC29H29ClF4N4O3
Molecular Weight593.02 g/mol
Exact Mass592.19
IUPAC Name8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide
SMILESCCOCc1c(C)cc(CCc2cc(Cl)c3ncc(C(F)(F)F)cc3c2)nc1-c1ccc(F)cc1.NC=O.NC=O
InChIInChI=1S/C27H23ClF4N2O.2CH3NO/c1-3-35-15-23-16(2)10-22(34-25(23)18-5-7-21(29)8-6-18)9-4-17-11-19-13-20(27(30,31)32)14-33-26(19)24(28)12-17;2*2-1-3/h5-8,10-14H,3-4,9,15H2,1-2H3;2*1H,(H2,2,3)
InChIKeyUHIILDHTQHDGFY-UHFFFAOYSA-N
XLogP5.94
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.02
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-8-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]quinoline
CID 57548097
3-[(2-Chlorophenyl)methoxymethyl]-4-phenyl-8-(trifluoromethyl)quinoline
CID 66914393
[6,8-Dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate
CID 70552325
(3-Chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol
CID 86716137
(3-Chlorophenyl)(2,4-dichloro-3-phenylquinolin-6-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 90101573
4-Chloro-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline
CID 130454010
[4-Amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate
CID 139472442
[4-Amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate
CID 139472531
4-[(6-Chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine
CID 168729633
8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide
CID 169241478
6-[(3-Chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile
CID 162594332
2,4-Dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline
CID 162594334

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide?
The IUPAC name of 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide (CID 164910620) is 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide.
What is the SMILES notation for 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide?
The canonical SMILES for 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide is CCOCc1c(C)cc(CCc2cc(Cl)c3ncc(C(F)(F)F)cc3c2)nc1-c1ccc(F)cc1.NC=O.NC=O.
What is the InChIKey of 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide?
The InChIKey is UHIILDHTQHDGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N2O.2CH3NO/c1-3-35-15-23-16(2)10-22(34-25(23)18-5-7-21(29)8-6-18)9-4-17-11-19-13-20(27(30,31)32)14-33-26(19)24(28)12-17;2*2-1-3/h5-8,10-14H,3-4,9,15H2,1-2H3;2*1H,(H2,2,3).
What are the key properties of 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide?
8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide has a molecular weight of 593.02 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline;formamide is sourced from PubChem (CID 164910620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).