(3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C16H23F3N4OS — CID 97325633

IUPAC(3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCc1ncc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)s1
InChIInChI=1S/C16H23F3N4OS/c1-12-20-9-13(25-12)10-21-5-7-22(8-6-21)14-3-2-4-23(15(14)24)11-16(17,18)19/h9,14H,2-8,10-11H2,1H3/t14-/m1/s1
InChIKeyZBRFUKVTCOHMSW-CQSZACIVSA-N
MW376.45 g/mol
LogP2.12
Rot. Bonds4

About (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 97325633) has the molecular formula C16H23F3N4OS and a molecular weight of 376.45 g/mol. Its IUPAC name is (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97325633
Molecular FormulaC16H23F3N4OS
Molecular Weight376.45 g/mol
Exact Mass376.15
IUPAC Name(3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCc1ncc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)s1
InChIInChI=1S/C16H23F3N4OS/c1-12-20-9-13(25-12)10-21-5-7-22(8-6-21)14-3-2-4-23(15(14)24)11-16(17,18)19/h9,14H,2-8,10-11H2,1H3/t14-/m1/s1
InChIKeyZBRFUKVTCOHMSW-CQSZACIVSA-N
XLogP2.12
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97325633) is (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is Cc1ncc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)s1.
What is the InChIKey of (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is ZBRFUKVTCOHMSW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23F3N4OS/c1-12-20-9-13(25-12)10-21-5-7-22(8-6-21)14-3-2-4-23(15(14)24)11-16(17,18)19/h9,14H,2-8,10-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 376.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 97325633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).