N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide

C20H17ClF3N3O3S — CID 53308303

IUPACN-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3csc(C(F)(F)F)n3)c(Cl)c2)c(NCCO)c1
InChIInChI=1S/C20H17ClF3N3O3S/c1-30-12-3-5-14(16(9-12)25-6-7-28)18(29)26-11-2-4-13(15(21)8-11)17-10-31-19(27-17)20(22,23)24/h2-5,8-10,25,28H,6-7H2,1H3,(H,26,29)
InChIKeySSDVLQHYHJZPPW-UHFFFAOYSA-N
MW471.89 g/mol
LogP5.15
Rot. Bonds7

About N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide

N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide (PubChem CID 53308303) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide
PubChem CID53308303
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC NameN-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3csc(C(F)(F)F)n3)c(Cl)c2)c(NCCO)c1
InChIInChI=1S/C20H17ClF3N3O3S/c1-30-12-3-5-14(16(9-12)25-6-7-28)18(29)26-11-2-4-13(15(21)8-11)17-10-31-19(27-17)20(22,23)24/h2-5,8-10,25,28H,6-7H2,1H3,(H,26,29)
InChIKeySSDVLQHYHJZPPW-UHFFFAOYSA-N
XLogP5.15
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide?
The IUPAC name of N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide (CID 53308303) is N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide.
What is the SMILES notation for N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide?
The canonical SMILES for N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3csc(C(F)(F)F)n3)c(Cl)c2)c(NCCO)c1.
What is the InChIKey of N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide?
The InChIKey is SSDVLQHYHJZPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-30-12-3-5-14(16(9-12)25-6-7-28)18(29)26-11-2-4-13(15(21)8-11)17-10-31-19(27-17)20(22,23)24/h2-5,8-10,25,28H,6-7H2,1H3,(H,26,29).
What are the key properties of N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide?
N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide has a molecular weight of 471.89 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide is sourced from PubChem (CID 53308303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).