N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide

C24H18Cl2FN3O3 — CID 162357777

IUPACN-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide
SMILESCOc1cc([C@@H](F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3ccccc23)ccc1Cl
InChIInChI=1S/C24H18Cl2FN3O3/c1-32-21-11-14(9-10-18(21)26)19(27)13-28-23(31)22-17-7-2-3-8-20(17)29-30-24(22)33-16-6-4-5-15(25)12-16/h2-12,19H,13H2,1H3,(H,28,31)/t19-/m0/s1
InChIKeyXBTGYJAASIIKPE-IBGZPJMESA-N
MW486.33 g/mol
LogP6.18
Rot. Bonds7

About N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide

N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide (PubChem CID 162357777) has the molecular formula C24H18Cl2FN3O3 and a molecular weight of 486.33 g/mol. Its IUPAC name is N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide
PubChem CID162357777
Molecular FormulaC24H18Cl2FN3O3
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC NameN-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide
SMILESCOc1cc([C@@H](F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3ccccc23)ccc1Cl
InChIInChI=1S/C24H18Cl2FN3O3/c1-32-21-11-14(9-10-18(21)26)19(27)13-28-23(31)22-17-7-2-3-8-20(17)29-30-24(22)33-16-6-4-5-15(25)12-16/h2-12,19H,13H2,1H3,(H,28,31)/t19-/m0/s1
InChIKeyXBTGYJAASIIKPE-IBGZPJMESA-N
XLogP6.18
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide?
The IUPAC name of N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide (CID 162357777) is N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide?
The canonical SMILES for N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide is COc1cc([C@@H](F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3ccccc23)ccc1Cl.
What is the InChIKey of N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide?
The InChIKey is XBTGYJAASIIKPE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18Cl2FN3O3/c1-32-21-11-14(9-10-18(21)26)19(27)13-28-23(31)22-17-7-2-3-8-20(17)29-30-24(22)33-16-6-4-5-15(25)12-16/h2-12,19H,13H2,1H3,(H,28,31)/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide?
N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]-3-(3-chlorophenoxy)cinnoline-4-carboxamide is sourced from PubChem (CID 162357777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).