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

C29H27ClF4N4O3 — CID 169241478

IUPAC8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide
SMILESCCOCc1c(C)cc(CCNC(=O)c2cc(Cl)c3ncc(C(F)(F)F)cc3c2)nc1-c1ccc(F)cc1.NC=O
InChIInChI=1S/C28H24ClF4N3O2.CH3NO/c1-3-38-15-23-16(2)10-22(36-25(23)17-4-6-21(30)7-5-17)8-9-34-27(37)19-11-18-12-20(28(31,32)33)14-35-26(18)24(29)13-19;2-1-3/h4-7,10-14H,3,8-9,15H2,1-2H3,(H,34,37);1H,(H2,2,3)
InChIKeyBTCVDSWCFVEIGJ-UHFFFAOYSA-N
MW591.01 g/mol
LogP6.03
Rot. Bonds8

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

8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide (PubChem CID 169241478) has the molecular formula C29H27ClF4N4O3 and a molecular weight of 591.01 g/mol. Its IUPAC name is 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide.

Molecular Properties

Compound Name8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide
PubChem CID169241478
Molecular FormulaC29H27ClF4N4O3
Molecular Weight591.01 g/mol
Exact Mass590.17
IUPAC Name8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide
SMILESCCOCc1c(C)cc(CCNC(=O)c2cc(Cl)c3ncc(C(F)(F)F)cc3c2)nc1-c1ccc(F)cc1.NC=O
InChIInChI=1S/C28H24ClF4N3O2.CH3NO/c1-3-38-15-23-16(2)10-22(36-25(23)17-4-6-21(30)7-5-17)8-9-34-27(37)19-11-18-12-20(28(31,32)33)14-35-26(18)24(29)13-19;2-1-3/h4-7,10-14H,3,8-9,15H2,1-2H3,(H,34,37);1H,(H2,2,3)
InChIKeyBTCVDSWCFVEIGJ-UHFFFAOYSA-N
XLogP6.03
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.01
LogP ≤ 56.03
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

N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
CID 165395665
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 146121971
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 7518387
N-[2-[5-ethyl-6-(4-fluorophenyl)-4-(2-methylbutan-2-yl)-2-pyridinyl]ethyl]-1H-indole-5-carboxamide
CID 165395528
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
CID 122436552
4-cyclopropyloxy-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-3-methoxybenzamide;methanamine
CID 164911508
ethyl 2-oxo-2-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylamino]acetate
CID 7163682
N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 110717697
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide
CID 33106435
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
8-[cyclopropyl(methyl)amino]-N-[2-[7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]quinoline-6-carboxamide;ethanol;methane
CID 156718125
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83289765

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide?
The IUPAC name of 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide (CID 169241478) is 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide.
What is the SMILES notation for 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide?
The canonical SMILES for 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide is CCOCc1c(C)cc(CCNC(=O)c2cc(Cl)c3ncc(C(F)(F)F)cc3c2)nc1-c1ccc(F)cc1.NC=O.
What is the InChIKey of 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide?
The InChIKey is BTCVDSWCFVEIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3O2.CH3NO/c1-3-38-15-23-16(2)10-22(36-25(23)17-4-6-21(30)7-5-17)8-9-34-27(37)19-11-18-12-20(28(31,32)33)14-35-26(18)24(29)13-19;2-1-3/h4-7,10-14H,3,8-9,15H2,1-2H3,(H,34,37);1H,(H2,2,3).
What are the key properties of 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide?
8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide has a molecular weight of 591.01 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide is sourced from PubChem (CID 169241478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).