N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide

C26H22ClF2N3O4S — CID 139444288

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCF
InChIInChI=1S/C26H22ClF2N3O4S/c1-34-22-8-6-20(32-24(22)15-3-5-19(29)18(27)11-15)17(26-30-9-10-37-26)13-31-25(33)16-4-7-21(36-14-28)23(12-16)35-2/h3-12,17H,13-14H2,1-2H3,(H,31,33)
InChIKeyYLFXWIVCNXCFME-UHFFFAOYSA-N
MW546.00 g/mol
LogP5.88
Rot. Bonds10

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide (PubChem CID 139444288) has the molecular formula C26H22ClF2N3O4S and a molecular weight of 546.00 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide
PubChem CID139444288
Molecular FormulaC26H22ClF2N3O4S
Molecular Weight546.00 g/mol
Exact Mass545.10
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCF
InChIInChI=1S/C26H22ClF2N3O4S/c1-34-22-8-6-20(32-24(22)15-3-5-19(29)18(27)11-15)17(26-30-9-10-37-26)13-31-25(33)16-4-7-21(36-14-28)23(12-16)35-2/h3-12,17H,13-14H2,1-2H3,(H,31,33)
InChIKeyYLFXWIVCNXCFME-UHFFFAOYSA-N
XLogP5.88
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.00
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide (CID 139444288) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCF.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide?
The InChIKey is YLFXWIVCNXCFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O4S/c1-34-22-8-6-20(32-24(22)15-3-5-19(29)18(27)11-15)17(26-30-9-10-37-26)13-31-25(33)16-4-7-21(36-14-28)23(12-16)35-2/h3-12,17H,13-14H2,1-2H3,(H,31,33).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide has a molecular weight of 546.00 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(fluoromethoxy)-3-methoxybenzamide is sourced from PubChem (CID 139444288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).