N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide

C24H20ClF3N6O2 — CID 67035863

IUPACN-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide
SMILESN#Cc1c(N)ncnc1N1CCCC(c2ccc(OC(F)(F)F)c(NC(=O)c3ccccc3Cl)c2)C1
InChIInChI=1S/C24H20ClF3N6O2/c25-18-6-2-1-5-16(18)23(35)33-19-10-14(7-8-20(19)36-24(26,27)28)15-4-3-9-34(12-15)22-17(11-29)21(30)31-13-32-22/h1-2,5-8,10,13,15H,3-4,9,12H2,(H,33,35)(H2,30,31,32)
InChIKeyNSONVXQTPFTBKV-UHFFFAOYSA-N
MW516.91 g/mol
LogP5.12
Rot. Bonds5

About N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide

N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide (PubChem CID 67035863) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide
PubChem CID67035863
Molecular FormulaC24H20ClF3N6O2
Molecular Weight516.91 g/mol
Exact Mass516.13
IUPAC NameN-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide
SMILESN#Cc1c(N)ncnc1N1CCCC(c2ccc(OC(F)(F)F)c(NC(=O)c3ccccc3Cl)c2)C1
InChIInChI=1S/C24H20ClF3N6O2/c25-18-6-2-1-5-16(18)23(35)33-19-10-14(7-8-20(19)36-24(26,27)28)15-4-3-9-34(12-15)22-17(11-29)21(30)31-13-32-22/h1-2,5-8,10,13,15H,3-4,9,12H2,(H,33,35)(H2,30,31,32)
InChIKeyNSONVXQTPFTBKV-UHFFFAOYSA-N
XLogP5.12
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide?
The IUPAC name of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide (CID 67035863) is N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide is N#Cc1c(N)ncnc1N1CCCC(c2ccc(OC(F)(F)F)c(NC(=O)c3ccccc3Cl)c2)C1.
What is the InChIKey of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide?
The InChIKey is NSONVXQTPFTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c25-18-6-2-1-5-16(18)23(35)33-19-10-14(7-8-20(19)36-24(26,27)28)15-4-3-9-34(12-15)22-17(11-29)21(30)31-13-32-22/h1-2,5-8,10,13,15H,3-4,9,12H2,(H,33,35)(H2,30,31,32).
What are the key properties of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide?
N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide has a molecular weight of 516.91 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-chlorobenzamide is sourced from PubChem (CID 67035863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).