N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide

C23H18Cl3N3O2 — CID 130289289

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N
InChIInChI=1S/C23H18Cl3N3O2/c1-13(2)31-21-8-4-15(9-16(21)11-27)23(30)29-22(20-7-5-17(24)12-28-20)14-3-6-18(25)19(26)10-14/h3-10,12-13,22H,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyODVPCBYBWPOCSZ-QFIPXVFZSA-N
MW474.78 g/mol
LogP6.22
Rot. Bonds6

About N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide (PubChem CID 130289289) has the molecular formula C23H18Cl3N3O2 and a molecular weight of 474.78 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide
PubChem CID130289289
Molecular FormulaC23H18Cl3N3O2
Molecular Weight474.78 g/mol
Exact Mass473.05
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N
InChIInChI=1S/C23H18Cl3N3O2/c1-13(2)31-21-8-4-15(9-16(21)11-27)23(30)29-22(20-7-5-17(24)12-28-20)14-3-6-18(25)19(26)10-14/h3-10,12-13,22H,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyODVPCBYBWPOCSZ-QFIPXVFZSA-N
XLogP6.22
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 56.22
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-cyano-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide (CID 130289289) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide?
The InChIKey is ODVPCBYBWPOCSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18Cl3N3O2/c1-13(2)31-21-8-4-15(9-16(21)11-27)23(30)29-22(20-7-5-17(24)12-28-20)14-3-6-18(25)19(26)10-14/h3-10,12-13,22H,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-propan-2-yloxybenzamide has a molecular weight of 474.78 g/mol, XLogP of 6.22, 6 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-cyano-4-propan-2-yloxybenzamide is sourced from PubChem (CID 130289289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).