N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide

C21H15ClFN3O2 — CID 130293977

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc(C#N)c(F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H15ClFN3O2/c1-28-17-7-4-13(5-8-17)20(19-9-6-16(22)12-25-19)26-21(27)14-2-3-15(11-24)18(23)10-14/h2-10,12,20H,1H3,(H,26,27)/t20-/m0/s1
InChIKeyHIHWOBLVQQWWBT-FQEVSTJZSA-N
MW395.82 g/mol
LogP4.27
Rot. Bonds5

About N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide

N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130293977) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID130293977
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc(C#N)c(F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H15ClFN3O2/c1-28-17-7-4-13(5-8-17)20(19-9-6-16(22)12-25-19)26-21(27)14-2-3-15(11-24)18(23)10-14/h2-10,12,20H,1H3,(H,26,27)/t20-/m0/s1
InChIKeyHIHWOBLVQQWWBT-FQEVSTJZSA-N
XLogP4.27
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.27
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)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide (CID 130293977) is N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide is COc1ccc([C@H](NC(=O)c2ccc(C#N)c(F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is HIHWOBLVQQWWBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c1-28-17-7-4-13(5-8-17)20(19-9-6-16(22)12-25-19)26-21(27)14-2-3-15(11-24)18(23)10-14/h2-10,12,20H,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 395.82 g/mol, XLogP of 4.27, 5 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)-(4-methoxyphenyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130293977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).