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

C16H15ClF3N3OS — CID 5086421

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3OS/c1-10-2-7-25-13(10)15(24)23-5-3-22(4-6-23)14-12(17)8-11(9-21-14)16(18,19)20/h2,7-9H,3-6H2,1H3
InChIKeyWVSZMSVGRWTIRU-UHFFFAOYSA-N
MW389.83 g/mol
LogP4.09
Rot. Bonds2

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

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 5086421) has the molecular formula C16H15ClF3N3OS and a molecular weight of 389.83 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID5086421
Molecular FormulaC16H15ClF3N3OS
Molecular Weight389.83 g/mol
Exact Mass389.06
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3OS/c1-10-2-7-25-13(10)15(24)23-5-3-22(4-6-23)14-12(17)8-11(9-21-14)16(18,19)20/h2,7-9H,3-6H2,1H3
InChIKeyWVSZMSVGRWTIRU-UHFFFAOYSA-N
XLogP4.09
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 5086421) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is WVSZMSVGRWTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3OS/c1-10-2-7-25-13(10)15(24)23-5-3-22(4-6-23)14-12(17)8-11(9-21-14)16(18,19)20/h2,7-9H,3-6H2,1H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 389.83 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 5086421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).