3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

C25H24ClF2N3O2 — CID 162357657

IUPAC3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESCc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCCC3)c(C)c1
InChIInChI=1S/C25H24ClF2N3O2/c1-14-10-11-16(15(2)12-14)19(27)13-29-24(32)22-17-6-3-4-8-20(17)30-31-25(22)33-21-9-5-7-18(26)23(21)28/h5,7,9-12,19H,3-4,6,8,13H2,1-2H3,(H,29,32)
InChIKeySRHSTUVDNDKWMA-UHFFFAOYSA-N
MW471.94 g/mol
LogP6.00
Rot. Bonds6

About 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (PubChem CID 162357657) has the molecular formula C25H24ClF2N3O2 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
PubChem CID162357657
Molecular FormulaC25H24ClF2N3O2
Molecular Weight471.94 g/mol
Exact Mass471.15
IUPAC Name3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESCc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCCC3)c(C)c1
InChIInChI=1S/C25H24ClF2N3O2/c1-14-10-11-16(15(2)12-14)19(27)13-29-24(32)22-17-6-3-4-8-20(17)30-31-25(22)33-21-9-5-7-18(26)23(21)28/h5,7,9-12,19H,3-4,6,8,13H2,1-2H3,(H,29,32)
InChIKeySRHSTUVDNDKWMA-UHFFFAOYSA-N
XLogP6.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The IUPAC name of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (CID 162357657) is 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is Cc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCCC3)c(C)c1.
What is the InChIKey of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The InChIKey is SRHSTUVDNDKWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O2/c1-14-10-11-16(15(2)12-14)19(27)13-29-24(32)22-17-6-3-4-8-20(17)30-31-25(22)33-21-9-5-7-18(26)23(21)28/h5,7,9-12,19H,3-4,6,8,13H2,1-2H3,(H,29,32).
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is sourced from PubChem (CID 162357657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).