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

C27H24ClF2N3O4S — CID 134323355

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCCF
InChIInChI=1S/C27H24ClF2N3O4S/c1-35-23-8-6-21(33-25(23)16-3-5-20(30)19(28)13-16)18(27-31-10-12-38-27)15-32-26(34)17-4-7-22(37-11-9-29)24(14-17)36-2/h3-8,10,12-14,18H,9,11,15H2,1-2H3,(H,32,34)
InChIKeyGFTFNIUQPURQSH-UHFFFAOYSA-N
MW560.02 g/mol
LogP5.93
Rot. Bonds11

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

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide (PubChem CID 134323355) has the molecular formula C27H24ClF2N3O4S and a molecular weight of 560.02 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-(2-fluoroethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
PubChem CID134323355
Molecular FormulaC27H24ClF2N3O4S
Molecular Weight560.02 g/mol
Exact Mass559.11
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCCF
InChIInChI=1S/C27H24ClF2N3O4S/c1-35-23-8-6-21(33-25(23)16-3-5-20(30)19(28)13-16)18(27-31-10-12-38-27)15-32-26(34)17-4-7-22(37-11-9-29)24(14-17)36-2/h3-8,10,12-14,18H,9,11,15H2,1-2H3,(H,32,34)
InChIKeyGFTFNIUQPURQSH-UHFFFAOYSA-N
XLogP5.93
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 55.93
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-(2-fluoroethoxy)-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-(2-fluoroethoxy)-3-methoxybenzamide (CID 134323355) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(2-fluoroethoxy)-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-(2-fluoroethoxy)-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-(2-fluoroethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCCF.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The InChIKey is GFTFNIUQPURQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O4S/c1-35-23-8-6-21(33-25(23)16-3-5-20(30)19(28)13-16)18(27-31-10-12-38-27)15-32-26(34)17-4-7-22(37-11-9-29)24(14-17)36-2/h3-8,10,12-14,18H,9,11,15H2,1-2H3,(H,32,34).
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-(2-fluoroethoxy)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)ethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide has a molecular weight of 560.02 g/mol, XLogP of 5.93, 11 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-(2-fluoroethoxy)-3-methoxybenzamide is sourced from PubChem (CID 134323355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).