methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate

C21H16Cl2N2O3 — CID 130288127

IUPACmethyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)nc1
InChIInChI=1S/C21H16Cl2N2O3/c1-28-21(27)15-8-10-18(24-12-15)19(13-5-3-2-4-6-13)25-20(26)14-7-9-16(22)17(23)11-14/h2-12,19H,1H3,(H,25,26)/t19-/m0/s1
InChIKeyJIKCVOMDUGDBKH-IBGZPJMESA-N
MW415.28 g/mol
LogP4.69
Rot. Bonds5

About methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate

methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate (PubChem CID 130288127) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate
PubChem CID130288127
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Namemethyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)nc1
InChIInChI=1S/C21H16Cl2N2O3/c1-28-21(27)15-8-10-18(24-12-15)19(13-5-3-2-4-6-13)25-20(26)14-7-9-16(22)17(23)11-14/h2-12,19H,1H3,(H,25,26)/t19-/m0/s1
InChIKeyJIKCVOMDUGDBKH-IBGZPJMESA-N
XLogP4.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate (CID 130288127) is methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate is COC(=O)c1ccc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)nc1.
What is the InChIKey of methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate?
The InChIKey is JIKCVOMDUGDBKH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-28-21(27)15-8-10-18(24-12-15)19(13-5-3-2-4-6-13)25-20(26)14-7-9-16(22)17(23)11-14/h2-12,19H,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate?
methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate has a molecular weight of 415.28 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 130288127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).