1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

C19H29F2N3O2S — CID 100626012

IUPAC1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESO[C@@H]1CCN(Cc2nc(C3(O)CCN(C4CCC(F)(F)CC4)CC3)cs2)C1
InChIInChI=1S/C19H29F2N3O2S/c20-19(21)4-1-14(2-5-19)24-9-6-18(26,7-10-24)16-13-27-17(22-16)12-23-8-3-15(25)11-23/h13-15,25-26H,1-12H2/t15-/m1/s1
InChIKeySBIQMXRJEZCECV-OAHLLOKOSA-N
MW401.52 g/mol
LogP2.57
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (PubChem CID 100626012) has the molecular formula C19H29F2N3O2S and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
PubChem CID100626012
Molecular FormulaC19H29F2N3O2S
Molecular Weight401.52 g/mol
Exact Mass401.19
IUPAC Name1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESO[C@@H]1CCN(Cc2nc(C3(O)CCN(C4CCC(F)(F)CC4)CC3)cs2)C1
InChIInChI=1S/C19H29F2N3O2S/c20-19(21)4-1-14(2-5-19)24-9-6-18(26,7-10-24)16-13-27-17(22-16)12-23-8-3-15(25)11-23/h13-15,25-26H,1-12H2/t15-/m1/s1
InChIKeySBIQMXRJEZCECV-OAHLLOKOSA-N
XLogP2.57
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-(4,4-difluorocyclohexyl)piperidin-4-ol
CID 100642775
4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 100643466
4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 163095607
1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone
CID 100627013
(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
CID 10178381
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-3-ol
CID 61435144
4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-(2-methylpropyl)piperidin-4-ol
CID 162792981
1-[(4-methoxyphenyl)methyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-4-ol
CID 100645781
4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-propan-2-ylpiperidin-4-ol
CID 100643793
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
CID 100646656
4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-propan-2-ylpiperidin-4-ol
CID 162890731
1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-3-ol
CID 130511552

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (CID 100626012) is 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is O[C@@H]1CCN(Cc2nc(C3(O)CCN(C4CCC(F)(F)CC4)CC3)cs2)C1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The InChIKey is SBIQMXRJEZCECV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29F2N3O2S/c20-19(21)4-1-14(2-5-19)24-9-6-18(26,7-10-24)16-13-27-17(22-16)12-23-8-3-15(25)11-23/h13-15,25-26H,1-12H2/t15-/m1/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol has a molecular weight of 401.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is sourced from PubChem (CID 100626012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).