N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide

C26H24Cl2FN3O2 — CID 90078236

IUPACN-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1N1CCCCC1
InChIInChI=1S/C26H24Cl2FN3O2/c1-31(26(34)24-20(28)6-5-7-21(24)29)22-11-9-16(15-23(22)32-12-3-2-4-13-32)18-14-17(25(30)33)8-10-19(18)27/h5-11,14-15H,2-4,12-13H2,1H3,(H2,30,33)
InChIKeyNFUSQHJZBUXSHD-UHFFFAOYSA-N
MW500.40 g/mol
LogP6.17
Rot. Bonds5

About N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide

N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 90078236) has the molecular formula C26H24Cl2FN3O2 and a molecular weight of 500.40 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID90078236
Molecular FormulaC26H24Cl2FN3O2
Molecular Weight500.40 g/mol
Exact Mass499.12
IUPAC NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1N1CCCCC1
InChIInChI=1S/C26H24Cl2FN3O2/c1-31(26(34)24-20(28)6-5-7-21(24)29)22-11-9-16(15-23(22)32-12-3-2-4-13-32)18-14-17(25(30)33)8-10-19(18)27/h5-11,14-15H,2-4,12-13H2,1H3,(H2,30,33)
InChIKeyNFUSQHJZBUXSHD-UHFFFAOYSA-N
XLogP6.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 90078236) is N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1N1CCCCC1.
What is the InChIKey of N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is NFUSQHJZBUXSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O2/c1-31(26(34)24-20(28)6-5-7-21(24)29)22-11-9-16(15-23(22)32-12-3-2-4-13-32)18-14-17(25(30)33)8-10-19(18)27/h5-11,14-15H,2-4,12-13H2,1H3,(H2,30,33).
What are the key properties of N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 500.40 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 90078236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).