N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

C23H19ClF3N3O3S — CID 90129771

IUPACN-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc(C(F)(F)F)cn2)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C23H19ClF3N3O3S/c24-20-9-6-17(13-19(20)21-10-5-16(14-28-21)23(25,26)27)29-22(31)15-3-7-18(8-4-15)30-11-1-2-12-34(30,32)33/h3-10,13-14H,1-2,11-12H2,(H,29,31)
InChIKeyJYONRSDETLXDCW-UHFFFAOYSA-N
MW509.94 g/mol
LogP5.60
Rot. Bonds4

About N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 90129771) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID90129771
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC NameN-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc(C(F)(F)F)cn2)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C23H19ClF3N3O3S/c24-20-9-6-17(13-19(20)21-10-5-16(14-28-21)23(25,26)27)29-22(31)15-3-7-18(8-4-15)30-11-1-2-12-34(30,32)33/h3-10,13-14H,1-2,11-12H2,(H,29,31)
InChIKeyJYONRSDETLXDCW-UHFFFAOYSA-N
XLogP5.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 90129771) is N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc(C(F)(F)F)cn2)c1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is JYONRSDETLXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c24-20-9-6-17(13-19(20)21-10-5-16(14-28-21)23(25,26)27)29-22(31)15-3-7-18(8-4-15)30-11-1-2-12-34(30,32)33/h3-10,13-14H,1-2,11-12H2,(H,29,31).
What are the key properties of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 509.94 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 90129771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).