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

C18H18Cl2F3N5O — CID 46560926

IUPACN-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cccnc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18Cl2F3N5O/c1-11(17(29)26-14-3-2-4-24-15(14)20)27-5-7-28(8-6-27)16-13(19)9-12(10-25-16)18(21,22)23/h2-4,9-11H,5-8H2,1H3,(H,26,29)
InChIKeyPWJXRZMFZCZYOE-UHFFFAOYSA-N
MW448.28 g/mol
LogP3.95
Rot. Bonds4

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

N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (PubChem CID 46560926) has the molecular formula C18H18Cl2F3N5O and a molecular weight of 448.28 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
PubChem CID46560926
Molecular FormulaC18H18Cl2F3N5O
Molecular Weight448.28 g/mol
Exact Mass447.08
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cccnc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18Cl2F3N5O/c1-11(17(29)26-14-3-2-4-24-15(14)20)27-5-7-28(8-6-27)16-13(19)9-12(10-25-16)18(21,22)23/h2-4,9-11H,5-8H2,1H3,(H,26,29)
InChIKeyPWJXRZMFZCZYOE-UHFFFAOYSA-N
XLogP3.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 55354533
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 24506854
N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 4968239
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445495
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 46560870
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 31372423
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
CID 27207822
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42998928
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 8908325
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46697427
(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9249896
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430660

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (CID 46560926) is N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is CC(C(=O)Nc1cccnc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The InChIKey is PWJXRZMFZCZYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N5O/c1-11(17(29)26-14-3-2-4-24-15(14)20)27-5-7-28(8-6-27)16-13(19)9-12(10-25-16)18(21,22)23/h2-4,9-11H,5-8H2,1H3,(H,26,29).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide has a molecular weight of 448.28 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 46560926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).