N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C22H19Cl2F3N6O — CID 22379138

IUPACN-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C22H19Cl2F3N6O/c23-16-10-15(22(25,26)27)12-28-21(16)33-8-6-32(7-9-33)13-19(34)30-18-11-17(24)29-20(31-18)14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,29,30,31,34)
InChIKeyPHTLZQUUTMJQIM-UHFFFAOYSA-N
MW511.34 g/mol
LogP4.62
Rot. Bonds5

About N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 22379138) has the molecular formula C22H19Cl2F3N6O and a molecular weight of 511.34 g/mol. Its IUPAC name is N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID22379138
Molecular FormulaC22H19Cl2F3N6O
Molecular Weight511.34 g/mol
Exact Mass510.09
IUPAC NameN-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C22H19Cl2F3N6O/c23-16-10-15(22(25,26)27)12-28-21(16)33-8-6-32(7-9-33)13-19(34)30-18-11-17(24)29-20(31-18)14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,29,30,31,34)
InChIKeyPHTLZQUUTMJQIM-UHFFFAOYSA-N
XLogP4.62
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 22379138) is N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1cc(Cl)nc(-c2ccccc2)n1.
What is the InChIKey of N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is PHTLZQUUTMJQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N6O/c23-16-10-15(22(25,26)27)12-28-21(16)33-8-6-32(7-9-33)13-19(34)30-18-11-17(24)29-20(31-18)14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,29,30,31,34).
What are the key properties of N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 511.34 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22379138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).