2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide

C21H18Cl2FN5O — CID 123400866

IUPAC2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide
SMILESCn1cc(N2CCC(Cl)=C(c3ccc(NC(=O)c4c(F)cccc4Cl)cc3)C2)nn1
InChIInChI=1S/C21H18Cl2FN5O/c1-28-12-19(26-27-28)29-10-9-16(22)15(11-29)13-5-7-14(8-6-13)25-21(30)20-17(23)3-2-4-18(20)24/h2-8,12H,9-11H2,1H3,(H,25,30)
InChIKeyHVNFLGGPBFTNMS-UHFFFAOYSA-N
MW446.31 g/mol
LogP4.72
Rot. Bonds4

About 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide

2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide (PubChem CID 123400866) has the molecular formula C21H18Cl2FN5O and a molecular weight of 446.31 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide
PubChem CID123400866
Molecular FormulaC21H18Cl2FN5O
Molecular Weight446.31 g/mol
Exact Mass445.09
IUPAC Name2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide
SMILESCn1cc(N2CCC(Cl)=C(c3ccc(NC(=O)c4c(F)cccc4Cl)cc3)C2)nn1
InChIInChI=1S/C21H18Cl2FN5O/c1-28-12-19(26-27-28)29-10-9-16(22)15(11-29)13-5-7-14(8-6-13)25-21(30)20-17(23)3-2-4-18(20)24/h2-8,12H,9-11H2,1H3,(H,25,30)
InChIKeyHVNFLGGPBFTNMS-UHFFFAOYSA-N
XLogP4.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide (CID 123400866) is 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide is Cn1cc(N2CCC(Cl)=C(c3ccc(NC(=O)c4c(F)cccc4Cl)cc3)C2)nn1.
What is the InChIKey of 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide?
The InChIKey is HVNFLGGPBFTNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O/c1-28-12-19(26-27-28)29-10-9-16(22)15(11-29)13-5-7-14(8-6-13)25-21(30)20-17(23)3-2-4-18(20)24/h2-8,12H,9-11H2,1H3,(H,25,30).
What are the key properties of 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide?
2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide has a molecular weight of 446.31 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-chloro-1-(1-methyltriazol-4-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-6-fluorobenzamide is sourced from PubChem (CID 123400866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).