2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid

C25H26ClFN2O6 — CID 18328315

IUPAC2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)c1cncc(CN(C(=O)C2=C(C(=O)O)CCCC2)c2cc(OC(C)C)c(Cl)cc2F)c1
InChIInChI=1S/C25H26ClFN2O6/c1-14(2)35-22-10-21(20(27)9-19(22)26)29(13-15-8-16(12-28-11-15)25(33)34-3)23(30)17-6-4-5-7-18(17)24(31)32/h8-12,14H,4-7,13H2,1-3H3,(H,31,32)
InChIKeyOMJILFZDFHSUDQ-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.94
Rot. Bonds8

About 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 18328315) has the molecular formula C25H26ClFN2O6 and a molecular weight of 504.94 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID18328315
Molecular FormulaC25H26ClFN2O6
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC Name2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)c1cncc(CN(C(=O)C2=C(C(=O)O)CCCC2)c2cc(OC(C)C)c(Cl)cc2F)c1
InChIInChI=1S/C25H26ClFN2O6/c1-14(2)35-22-10-21(20(27)9-19(22)26)29(13-15-8-16(12-28-11-15)25(33)34-3)23(30)17-6-4-5-7-18(17)24(31)32/h8-12,14H,4-7,13H2,1-3H3,(H,31,32)
InChIKeyOMJILFZDFHSUDQ-UHFFFAOYSA-N
XLogP4.94
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 18328315) is 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid is COC(=O)c1cncc(CN(C(=O)C2=C(C(=O)O)CCCC2)c2cc(OC(C)C)c(Cl)cc2F)c1.
What is the InChIKey of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is OMJILFZDFHSUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O6/c1-14(2)35-22-10-21(20(27)9-19(22)26)29(13-15-8-16(12-28-11-15)25(33)34-3)23(30)17-6-4-5-7-18(17)24(31)32/h8-12,14H,4-7,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 504.94 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 18328315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).