N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide

C22H19Cl3N2O3 — CID 130288137

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OC
InChIInChI=1S/C22H19Cl3N2O3/c1-3-30-20-11-14(5-9-19(20)29-2)22(28)27-21(18-8-6-15(23)12-26-18)13-4-7-16(24)17(25)10-13/h4-12,21H,3H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyRLHOBGNXQINREE-NRFANRHFSA-N
MW465.76 g/mol
LogP5.97
Rot. Bonds7

About N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide (PubChem CID 130288137) has the molecular formula C22H19Cl3N2O3 and a molecular weight of 465.76 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
PubChem CID130288137
Molecular FormulaC22H19Cl3N2O3
Molecular Weight465.76 g/mol
Exact Mass464.05
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OC
InChIInChI=1S/C22H19Cl3N2O3/c1-3-30-20-11-14(5-9-19(20)29-2)22(28)27-21(18-8-6-15(23)12-26-18)13-4-7-16(24)17(25)10-13/h4-12,21H,3H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyRLHOBGNXQINREE-NRFANRHFSA-N
XLogP5.97
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide (CID 130288137) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OC.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide?
The InChIKey is RLHOBGNXQINREE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19Cl3N2O3/c1-3-30-20-11-14(5-9-19(20)29-2)22(28)27-21(18-8-6-15(23)12-26-18)13-4-7-16(24)17(25)10-13/h4-12,21H,3H2,1-2H3,(H,27,28)/t21-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide has a molecular weight of 465.76 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 130288137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).