4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine

C18H19F6N3O2S — CID 141057875

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine
SMILESC[C@@]1(CS(=O)(=O)N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C=NC=N1
InChIInChI=1S/C18H19F6N3O2S/c1-16(9-25-11-26-16)10-30(28,29)27-4-2-12(3-5-27)13-6-14(17(19,20)21)8-15(7-13)18(22,23)24/h6-9,11-12H,2-5,10H2,1H3/t16-/m0/s1
InChIKeyWIERSYGEIQIDKU-INIZCTEOSA-N
MW455.42 g/mol
LogP4.10
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine

4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine (PubChem CID 141057875) has the molecular formula C18H19F6N3O2S and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine
PubChem CID141057875
Molecular FormulaC18H19F6N3O2S
Molecular Weight455.42 g/mol
Exact Mass455.11
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine
SMILESC[C@@]1(CS(=O)(=O)N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C=NC=N1
InChIInChI=1S/C18H19F6N3O2S/c1-16(9-25-11-26-16)10-30(28,29)27-4-2-12(3-5-27)13-6-14(17(19,20)21)8-15(7-13)18(22,23)24/h6-9,11-12H,2-5,10H2,1H3/t16-/m0/s1
InChIKeyWIERSYGEIQIDKU-INIZCTEOSA-N
XLogP4.10
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine
CID 141057883
4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine
CID 174470852
3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline
CID 150774232
[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 118483416
4-(3-fluorophenyl)-1-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperidine
CID 141197404
4-(1-ethylsulfonylpiperidin-4-yl)phenol
CID 54861048
3-cyclopropyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 119082926
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone
CID 123893345
(1S,4R)-1-[[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 71176445
N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162604720
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine (CID 141057875) is 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine is C[C@@]1(CS(=O)(=O)N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C=NC=N1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
The InChIKey is WIERSYGEIQIDKU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19F6N3O2S/c1-16(9-25-11-26-16)10-30(28,29)27-4-2-12(3-5-27)13-6-14(17(19,20)21)8-15(7-13)18(22,23)24/h6-9,11-12H,2-5,10H2,1H3/t16-/m0/s1.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine has a molecular weight of 455.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine is sourced from PubChem (CID 141057875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).