2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid

C23H24ClFN2O4 — CID 18328226

IUPAC2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCC(C)Oc1cc(N(Cc2cccnc2)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C23H24ClFN2O4/c1-14(2)31-21-11-20(19(25)10-18(21)24)27(13-15-6-5-9-26-12-15)22(28)16-7-3-4-8-17(16)23(29)30/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,29,30)
InChIKeyWVEIHHXUORYMPV-UHFFFAOYSA-N
MW446.91 g/mol
LogP5.15
Rot. Bonds7

About 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid

2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 18328226) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID18328226
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCC(C)Oc1cc(N(Cc2cccnc2)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C23H24ClFN2O4/c1-14(2)31-21-11-20(19(25)10-18(21)24)27(13-15-6-5-9-26-12-15)22(28)16-7-3-4-8-17(16)23(29)30/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,29,30)
InChIKeyWVEIHHXUORYMPV-UHFFFAOYSA-N
XLogP5.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid (CID 18328226) is 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid is CC(C)Oc1cc(N(Cc2cccnc2)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl.
What is the InChIKey of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is WVEIHHXUORYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-14(2)31-21-11-20(19(25)10-18(21)24)27(13-15-6-5-9-26-12-15)22(28)16-7-3-4-8-17(16)23(29)30/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 446.91 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 18328226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).