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

C20H21ClF3N5O2 — CID 2999184

IUPACN-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H21ClF3N5O2/c21-16-10-15(20(22,23)24)12-25-18(16)29-8-6-28(7-9-29)13-17(30)27-19(31)26-11-14-4-2-1-3-5-14/h1-5,10,12H,6-9,11,13H2,(H2,26,27,30,31)
InChIKeyRJLBCUMJFKZFEK-UHFFFAOYSA-N
MW455.87 g/mol
LogP2.90
Rot. Bonds5

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

N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 2999184) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID2999184
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC NameN-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H21ClF3N5O2/c21-16-10-15(20(22,23)24)12-25-18(16)29-8-6-28(7-9-29)13-17(30)27-19(31)26-11-14-4-2-1-3-5-14/h1-5,10,12H,6-9,11,13H2,(H2,26,27,30,31)
InChIKeyRJLBCUMJFKZFEK-UHFFFAOYSA-N
XLogP2.90
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 2999184) is N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is RJLBCUMJFKZFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c21-16-10-15(20(22,23)24)12-25-18(16)29-8-6-28(7-9-29)13-17(30)27-19(31)26-11-14-4-2-1-3-5-14/h1-5,10,12H,6-9,11,13H2,(H2,26,27,30,31).
What are the key properties of N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 455.87 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 2999184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).