(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine

C26H38F3N3O4S — CID 176822214

IUPAC(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine
SMILESCN(C)S(=O)(=O)N[C@H]1CCN(C(=O)C2CCC(F)(F)C2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C26H38F3N3O4S/c1-31(2)37(34,35)30-23-11-13-32(25(33)21-10-12-26(28,29)15-21)16-24(23)36-17-18-6-8-19(9-7-18)20-4-3-5-22(27)14-20/h3-5,14,18-19,21,23-24,30H,6-13,15-17H2,1-2H3/t18?,19?,21?,23-,24+/m0/s1
InChIKeyDEGRHYIWNFZBBI-ZXQQCCIRSA-N
MW545.67 g/mol
LogP3.92
Rot. Bonds8

About (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine

(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine (PubChem CID 176822214) has the molecular formula C26H38F3N3O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine.

Molecular Properties

Compound Name(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine
PubChem CID176822214
Molecular FormulaC26H38F3N3O4S
Molecular Weight545.67 g/mol
Exact Mass545.25
IUPAC Name(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine
SMILESCN(C)S(=O)(=O)N[C@H]1CCN(C(=O)C2CCC(F)(F)C2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C26H38F3N3O4S/c1-31(2)37(34,35)30-23-11-13-32(25(33)21-10-12-26(28,29)15-21)16-24(23)36-17-18-6-8-19(9-7-18)20-4-3-5-22(27)14-20/h3-5,14,18-19,21,23-24,30H,6-13,15-17H2,1-2H3/t18?,19?,21?,23-,24+/m0/s1
InChIKeyDEGRHYIWNFZBBI-ZXQQCCIRSA-N
XLogP3.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 170638795
3-[(3R,4S)-4-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
N-[(3S,4R)-1-(1-fluorocyclobutanecarbonyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 176822176
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454
3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 176822217
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 176822178
N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 176822202
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide
CID 176822195
methyl (3R,4S)-4-(methanesulfonamido)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]methoxy]piperidine-1-carboxylate
CID 170638731
3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638345
[(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 176822275

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine?
The IUPAC name of (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine (CID 176822214) is (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine.
What is the SMILES notation for (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine?
The canonical SMILES for (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine is CN(C)S(=O)(=O)N[C@H]1CCN(C(=O)C2CCC(F)(F)C2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine?
The InChIKey is DEGRHYIWNFZBBI-ZXQQCCIRSA-N. The full InChI is InChI=1S/C26H38F3N3O4S/c1-31(2)37(34,35)30-23-11-13-32(25(33)21-10-12-26(28,29)15-21)16-24(23)36-17-18-6-8-19(9-7-18)20-4-3-5-22(27)14-20/h3-5,14,18-19,21,23-24,30H,6-13,15-17H2,1-2H3/t18?,19?,21?,23-,24+/m0/s1.
What are the key properties of (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine?
(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine has a molecular weight of 545.67 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine is sourced from PubChem (CID 176822214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).