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

C20H21ClF3N5O2 — CID 110208706

IUPAC2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NC(C)=O
InChIInChI=1S/C20H21ClF3N5O2/c1-12(30)27-17-4-3-14(10-15(17)19(31)25-2)28-5-7-29(8-6-28)18-16(21)9-13(11-26-18)20(22,23)24/h3-4,9-11H,5-8H2,1-2H3,(H,25,31)(H,27,30)
InChIKeyAIPJJNAKXOPRFI-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.40
Rot. Bonds4

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

2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 110208706) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID110208706
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NC(C)=O
InChIInChI=1S/C20H21ClF3N5O2/c1-12(30)27-17-4-3-14(10-15(17)19(31)25-2)28-5-7-29(8-6-28)18-16(21)9-13(11-26-18)20(22,23)24/h3-4,9-11H,5-8H2,1-2H3,(H,25,31)(H,27,30)
InChIKeyAIPJJNAKXOPRFI-UHFFFAOYSA-N
XLogP3.40
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
CID 110208767
1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 1477047
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide
CID 110208774
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 55340902
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 31372423
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 46560870
2-(2-acetylanilino)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 37480568
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 27208040
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide (CID 110208706) is 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide is CNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NC(C)=O.
What is the InChIKey of 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is AIPJJNAKXOPRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-12(30)27-17-4-3-14(10-15(17)19(31)25-2)28-5-7-29(8-6-28)18-16(21)9-13(11-26-18)20(22,23)24/h3-4,9-11H,5-8H2,1-2H3,(H,25,31)(H,27,30).
What are the key properties of 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 455.87 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 110208706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).