[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid

C27H26F3N3O6 — CID 22317702

IUPAC[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCOCCOc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cc(C)nc(C)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H26F3N3O6/c1-15-9-19(10-16(2)31-15)17-5-4-6-18(11-17)23(34)14-25(35)32-21-12-20(27(28,29)30)24(39-8-7-38-3)13-22(21)33-26(36)37/h4-6,9-13,33H,7-8,14H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyJKIFXGOESHHIHP-UHFFFAOYSA-N
MW545.51 g/mol
LogP5.71
Rot. Bonds10

About [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317702) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317702
Molecular FormulaC27H26F3N3O6
Molecular Weight545.51 g/mol
Exact Mass545.18
IUPAC Name[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCOCCOc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cc(C)nc(C)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H26F3N3O6/c1-15-9-19(10-16(2)31-15)17-5-4-6-18(11-17)23(34)14-25(35)32-21-12-20(27(28,29)30)24(39-8-7-38-3)13-22(21)33-26(36)37/h4-6,9-13,33H,7-8,14H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyJKIFXGOESHHIHP-UHFFFAOYSA-N
XLogP5.71
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-propoxy-4-(trifluoromethyl)phenyl]carbamate
CID 86589383
[2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317923
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317475
[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317242
[5-ethoxy-2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317911
[5-(dimethylamino)-2-[[3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317396
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
tert-butyl N-[2-[[3-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 86589413
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]carbamate
CID 86589507
tert-butyl N-[5-ethoxy-2-[[3-[3-(6-ethyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589356

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317702) is [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid is COCCOc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cc(C)nc(C)c3)c2)cc1C(F)(F)F.
What is the InChIKey of [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is JKIFXGOESHHIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-15-9-19(10-16(2)31-15)17-5-4-6-18(11-17)23(34)14-25(35)32-21-12-20(27(28,29)30)24(39-8-7-38-3)13-22(21)33-26(36)37/h4-6,9-13,33H,7-8,14H2,1-3H3,(H,32,35)(H,36,37).
What are the key properties of [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 545.51 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).