2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine

C15H22F3N5O2S — CID 122343954

IUPAC2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C15H22F3N5O2S/c16-15(17,18)4-12-26(24,25)23-10-8-21(9-11-23)13-3-5-19-14(20-13)22-6-1-2-7-22/h3,5H,1-2,4,6-12H2
InChIKeyZOYOTYINPDUCKC-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.48
Rot. Bonds5

About 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine

2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine (PubChem CID 122343954) has the molecular formula C15H22F3N5O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
PubChem CID122343954
Molecular FormulaC15H22F3N5O2S
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Name2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C15H22F3N5O2S/c16-15(17,18)4-12-26(24,25)23-10-8-21(9-11-23)13-3-5-19-14(20-13)22-6-1-2-7-22/h3,5H,1-2,4,6-12H2
InChIKeyZOYOTYINPDUCKC-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine (CID 122343954) is 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine is O=S(=O)(CCC(F)(F)F)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The InChIKey is ZOYOTYINPDUCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2S/c16-15(17,18)4-12-26(24,25)23-10-8-21(9-11-23)13-3-5-19-14(20-13)22-6-1-2-7-22/h3,5H,1-2,4,6-12H2.
What are the key properties of 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine has a molecular weight of 393.44 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-4-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 122343954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).