(4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone

C16H22F2N2OS — CID 124951084

IUPAC(4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCc1cnc([C@H]2CCCN(C(=O)C3CCC(F)(F)CC3)C2)s1
InChIInChI=1S/C16H22F2N2OS/c1-11-9-19-14(22-11)13-3-2-8-20(10-13)15(21)12-4-6-16(17,18)7-5-12/h9,12-13H,2-8,10H2,1H3/t13-/m0/s1
InChIKeyDFSUPLCLJVDYLG-ZDUSSCGKSA-N
MW328.43 g/mol
LogP3.98
Rot. Bonds2

About (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 124951084) has the molecular formula C16H22F2N2OS and a molecular weight of 328.43 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
PubChem CID124951084
Molecular FormulaC16H22F2N2OS
Molecular Weight328.43 g/mol
Exact Mass328.14
IUPAC Name(4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCc1cnc([C@H]2CCCN(C(=O)C3CCC(F)(F)CC3)C2)s1
InChIInChI=1S/C16H22F2N2OS/c1-11-9-19-14(22-11)13-3-2-8-20(10-13)15(21)12-4-6-16(17,18)7-5-12/h9,12-13H,2-8,10H2,1H3/t13-/m0/s1
InChIKeyDFSUPLCLJVDYLG-ZDUSSCGKSA-N
XLogP3.98
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone (CID 124951084) is (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone is Cc1cnc([C@H]2CCCN(C(=O)C3CCC(F)(F)CC3)C2)s1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is DFSUPLCLJVDYLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F2N2OS/c1-11-9-19-14(22-11)13-3-2-8-20(10-13)15(21)12-4-6-16(17,18)7-5-12/h9,12-13H,2-8,10H2,1H3/t13-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 328.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 124951084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).