(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C17H13Cl2F3N4O3 — CID 30725770

IUPAC(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1nc(Cl)ccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H13Cl2F3N4O3/c18-11-2-4-14(19)23-15(11)16(27)25-7-5-24(6-8-25)12-3-1-10(17(20,21)22)9-13(12)26(28)29/h1-4,9H,5-8H2
InChIKeyCRXAKTKLKUYEFP-UHFFFAOYSA-N
MW449.22 g/mol
LogP4.28
Rot. Bonds3

About (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 30725770) has the molecular formula C17H13Cl2F3N4O3 and a molecular weight of 449.22 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID30725770
Molecular FormulaC17H13Cl2F3N4O3
Molecular Weight449.22 g/mol
Exact Mass448.03
IUPAC Name(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1nc(Cl)ccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H13Cl2F3N4O3/c18-11-2-4-14(19)23-15(11)16(27)25-7-5-24(6-8-25)12-3-1-10(17(20,21)22)9-13(12)26(28)29/h1-4,9H,5-8H2
InChIKeyCRXAKTKLKUYEFP-UHFFFAOYSA-N
XLogP4.28
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,6-dichloro-2-pyridinyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26783004
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
2H-benzotriazol-5-yl-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39320647
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 55474974

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 30725770) is (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1nc(Cl)ccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is CRXAKTKLKUYEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N4O3/c18-11-2-4-14(19)23-15(11)16(27)25-7-5-24(6-8-25)12-3-1-10(17(20,21)22)9-13(12)26(28)29/h1-4,9H,5-8H2.
What are the key properties of (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 449.22 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30725770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).