N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide

C28H26ClF5N2O4 — CID 123715758

IUPACN-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCC(O)(c2cc(C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC(F)C1
InChIInChI=1S/C28H26ClF5N2O4/c1-15-9-22(16-3-5-21(31)20(29)11-16)36-25(10-15)27(38,28(32,33)34)7-8-35-26(37)17-4-6-23(24(12-17)39-2)40-19-13-18(30)14-19/h3-6,9-12,18-19,38H,7-8,13-14H2,1-2H3,(H,35,37)
InChIKeyYIELMWBQXGXCGX-UHFFFAOYSA-N
MW584.97 g/mol
LogP6.31
Rot. Bonds9

About N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide

N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide (PubChem CID 123715758) has the molecular formula C28H26ClF5N2O4 and a molecular weight of 584.97 g/mol. Its IUPAC name is N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide
PubChem CID123715758
Molecular FormulaC28H26ClF5N2O4
Molecular Weight584.97 g/mol
Exact Mass584.15
IUPAC NameN-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCC(O)(c2cc(C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC(F)C1
InChIInChI=1S/C28H26ClF5N2O4/c1-15-9-22(16-3-5-21(31)20(29)11-16)36-25(10-15)27(38,28(32,33)34)7-8-35-26(37)17-4-6-23(24(12-17)39-2)40-19-13-18(30)14-19/h3-6,9-12,18-19,38H,7-8,13-14H2,1-2H3,(H,35,37)
InChIKeyYIELMWBQXGXCGX-UHFFFAOYSA-N
XLogP6.31
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 134323124
N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 162596445
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide
CID 139444282
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 144796021
2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]pyridine-4-carboxamide
CID 159152793
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139444328
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide
CID 139444309
N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323502
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 123848505
N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide
CID 157122860

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide?
The IUPAC name of N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide (CID 123715758) is N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide.
What is the SMILES notation for N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide?
The canonical SMILES for N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide is COc1cc(C(=O)NCCC(O)(c2cc(C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC(F)C1.
What is the InChIKey of N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide?
The InChIKey is YIELMWBQXGXCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF5N2O4/c1-15-9-22(16-3-5-21(31)20(29)11-16)36-25(10-15)27(38,28(32,33)34)7-8-35-26(37)17-4-6-23(24(12-17)39-2)40-19-13-18(30)14-19/h3-6,9-12,18-19,38H,7-8,13-14H2,1-2H3,(H,35,37).
What are the key properties of N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide?
N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide has a molecular weight of 584.97 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide is sourced from PubChem (CID 123715758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).