1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide

C23H28F4N4O3S — CID 170638313

IUPAC1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1)C(F)(F)F
InChIInChI=1S/C23H28F4N4O3S/c24-19-4-1-3-17(13-19)16-6-8-20(9-7-16)34-15-18-14-31(22-5-2-11-28-29-22)12-10-21(18)30-35(32,33)23(25,26)27/h1-5,11,13,16,18,20-21,30H,6-10,12,14-15H2/t16?,18-,20?,21-/m0/s1
InChIKeyPKEGPVSVWIGWJE-KOXUGQHGSA-N
MW516.56 g/mol
LogP3.99
Rot. Bonds7

About 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide

1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide (PubChem CID 170638313) has the molecular formula C23H28F4N4O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
PubChem CID170638313
Molecular FormulaC23H28F4N4O3S
Molecular Weight516.56 g/mol
Exact Mass516.18
IUPAC Name1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1)C(F)(F)F
InChIInChI=1S/C23H28F4N4O3S/c24-19-4-1-3-17(13-19)16-6-8-20(9-7-16)34-15-18-14-31(22-5-2-11-28-29-22)12-10-21(18)30-35(32,33)23(25,26)27/h1-5,11,13,16,18,20-21,30H,6-10,12,14-15H2/t16?,18-,20?,21-/m0/s1
InChIKeyPKEGPVSVWIGWJE-KOXUGQHGSA-N
XLogP3.99
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
CID 176822259
(3R,4S)-N-(ethylsulfamoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine
CID 174324986
3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638345
3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638388
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 170638630
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 167125922
N-[(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799406
3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine
CID 170638331
N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide
CID 170638415
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 176822178
3-[(3R,4S)-4-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 176822217

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide (CID 170638313) is 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide is O=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The InChIKey is PKEGPVSVWIGWJE-KOXUGQHGSA-N. The full InChI is InChI=1S/C23H28F4N4O3S/c24-19-4-1-3-17(13-19)16-6-8-20(9-7-16)34-15-18-14-31(22-5-2-11-28-29-22)12-10-21(18)30-35(32,33)23(25,26)27/h1-5,11,13,16,18,20-21,30H,6-10,12,14-15H2/t16?,18-,20?,21-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide has a molecular weight of 516.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 170638313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).