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

C28H26ClF2N3O4S — CID 134323361

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCCF
InChIInChI=1S/C28H26ClF2N3O4S/c1-28(27-32-11-13-39-27,16-33-26(35)18-5-7-21(38-12-10-30)23(15-18)37-3)24-9-8-22(36-2)25(34-24)17-4-6-20(31)19(29)14-17/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,33,35)
InChIKeyXKHKWZZEKKULFO-UHFFFAOYSA-N
MW574.05 g/mol
LogP6.10
Rot. Bonds11

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

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide (PubChem CID 134323361) has the molecular formula C28H26ClF2N3O4S and a molecular weight of 574.05 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)propyl]-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)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
PubChem CID134323361
Molecular FormulaC28H26ClF2N3O4S
Molecular Weight574.05 g/mol
Exact Mass573.13
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)c2nccs2)ccc1OCCF
InChIInChI=1S/C28H26ClF2N3O4S/c1-28(27-32-11-13-39-27,16-33-26(35)18-5-7-21(38-12-10-30)23(15-18)37-3)24-9-8-22(36-2)25(34-24)17-4-6-20(31)19(29)14-17/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,33,35)
InChIKeyXKHKWZZEKKULFO-UHFFFAOYSA-N
XLogP6.10
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 56.10
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)propyl]-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)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide (CID 134323361) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)propyl]-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)propyl]-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)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(C)(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)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The InChIKey is XKHKWZZEKKULFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O4S/c1-28(27-32-11-13-39-27,16-33-26(35)18-5-7-21(38-12-10-30)23(15-18)37-3)24-9-8-22(36-2)25(34-24)17-4-6-20(31)19(29)14-17/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,33,35).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-(1,3-thiazol-2-yl)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide has a molecular weight of 574.05 g/mol, XLogP of 6.10, 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)propyl]-4-(2-fluoroethoxy)-3-methoxybenzamide is sourced from PubChem (CID 134323361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).