1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide

C28H29Cl2FN2O2 — CID 69206433

IUPAC1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(Oc2ccc(Cl)cc2)CCCCC1)C(Cc1ccc(Cl)cc1)c1ncccc1F
InChIInChI=1S/C28H29Cl2FN2O2/c1-19(24(26-25(31)6-5-17-32-26)18-20-7-9-21(29)10-8-20)33-27(34)28(15-3-2-4-16-28)35-23-13-11-22(30)12-14-23/h5-14,17,19,24H,2-4,15-16,18H2,1H3,(H,33,34)
InChIKeyMALUOHRDYWEUJY-UHFFFAOYSA-N
MW515.46 g/mol
LogP7.14
Rot. Bonds8

About 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide

1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide (PubChem CID 69206433) has the molecular formula C28H29Cl2FN2O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide
PubChem CID69206433
Molecular FormulaC28H29Cl2FN2O2
Molecular Weight515.46 g/mol
Exact Mass514.16
IUPAC Name1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(Oc2ccc(Cl)cc2)CCCCC1)C(Cc1ccc(Cl)cc1)c1ncccc1F
InChIInChI=1S/C28H29Cl2FN2O2/c1-19(24(26-25(31)6-5-17-32-26)18-20-7-9-21(29)10-8-20)33-27(34)28(15-3-2-4-16-28)35-23-13-11-22(30)12-14-23/h5-14,17,19,24H,2-4,15-16,18H2,1H3,(H,33,34)
InChIKeyMALUOHRDYWEUJY-UHFFFAOYSA-N
XLogP7.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide (CID 69206433) is 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide is CC(NC(=O)C1(Oc2ccc(Cl)cc2)CCCCC1)C(Cc1ccc(Cl)cc1)c1ncccc1F.
What is the InChIKey of 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is MALUOHRDYWEUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O2/c1-19(24(26-25(31)6-5-17-32-26)18-20-7-9-21(29)10-8-20)33-27(34)28(15-3-2-4-16-28)35-23-13-11-22(30)12-14-23/h5-14,17,19,24H,2-4,15-16,18H2,1H3,(H,33,34).
What are the key properties of 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide?
1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 515.46 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69206433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).