(4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C15H13Cl2F3N4O — CID 47011372

IUPAC(4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C15H13Cl2F3N4O/c16-10-6-12(21-8-10)14(25)24-3-1-23(2-4-24)13-11(17)5-9(7-22-13)15(18,19)20/h5-8,21H,1-4H2
InChIKeyWKPUZJTVNPSCNW-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.70
Rot. Bonds2

About (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 47011372) has the molecular formula C15H13Cl2F3N4O and a molecular weight of 393.20 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID47011372
Molecular FormulaC15H13Cl2F3N4O
Molecular Weight393.20 g/mol
Exact Mass392.04
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C15H13Cl2F3N4O/c16-10-6-12(21-8-10)14(25)24-3-1-23(2-4-24)13-11(17)5-9(7-22-13)15(18,19)20/h5-8,21H,1-4H2
InChIKeyWKPUZJTVNPSCNW-UHFFFAOYSA-N
XLogP3.70
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 47011372) is (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1cc(Cl)c[nH]1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is WKPUZJTVNPSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N4O/c16-10-6-12(21-8-10)14(25)24-3-1-23(2-4-24)13-11(17)5-9(7-22-13)15(18,19)20/h5-8,21H,1-4H2.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 393.20 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 47011372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).