N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide

C21H14ClF2N3O2 — CID 130293119

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCOc1cccnc1[C@@H](NC(=O)c1ccc(C#N)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H14ClF2N3O2/c1-29-18-3-2-8-26-20(18)19(12-6-7-15(22)17(24)9-12)27-21(28)13-4-5-14(11-25)16(23)10-13/h2-10,19H,1H3,(H,27,28)/t19-/m0/s1
InChIKeyRPISZDXYRFCUEW-IBGZPJMESA-N
MW413.81 g/mol
LogP4.41
Rot. Bonds5

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

N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130293119) has the molecular formula C21H14ClF2N3O2 and a molecular weight of 413.81 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID130293119
Molecular FormulaC21H14ClF2N3O2
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCOc1cccnc1[C@@H](NC(=O)c1ccc(C#N)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H14ClF2N3O2/c1-29-18-3-2-8-26-20(18)19(12-6-7-15(22)17(24)9-12)27-21(28)13-4-5-14(11-25)16(23)10-13/h2-10,19H,1H3,(H,27,28)/t19-/m0/s1
InChIKeyRPISZDXYRFCUEW-IBGZPJMESA-N
XLogP4.41
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide (CID 130293119) is N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide is COc1cccnc1[C@@H](NC(=O)c1ccc(C#N)c(F)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is RPISZDXYRFCUEW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H14ClF2N3O2/c1-29-18-3-2-8-26-20(18)19(12-6-7-15(22)17(24)9-12)27-21(28)13-4-5-14(11-25)16(23)10-13/h2-10,19H,1H3,(H,27,28)/t19-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 413.81 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130293119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).