4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine

C18H22F5NO3S — CID 70791041

IUPAC4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine
SMILESCO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCC(F)(F)CC3)cc2C(F)(F)F)C1
InChIInChI=1S/C18H22F5NO3S/c1-27-13-3-4-14(11-13)28(25,26)16-5-2-12(10-15(16)18(21,22)23)24-8-6-17(19,20)7-9-24/h2,5,10,13-14H,3-4,6-9,11H2,1H3/t13-,14+/m0/s1
InChIKeyFLJHRWNTWDIOLW-UONOGXRCSA-N
MW427.44 g/mol
LogP4.28
Rot. Bonds4

About 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine

4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine (PubChem CID 70791041) has the molecular formula C18H22F5NO3S and a molecular weight of 427.44 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine
PubChem CID70791041
Molecular FormulaC18H22F5NO3S
Molecular Weight427.44 g/mol
Exact Mass427.12
IUPAC Name4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine
SMILESCO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCC(F)(F)CC3)cc2C(F)(F)F)C1
InChIInChI=1S/C18H22F5NO3S/c1-27-13-3-4-14(11-13)28(25,26)16-5-2-12(10-15(16)18(21,22)23)24-8-6-17(19,20)7-9-24/h2,5,10,13-14H,3-4,6-9,11H2,1H3/t13-,14+/m0/s1
InChIKeyFLJHRWNTWDIOLW-UONOGXRCSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine (CID 70791041) is 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine is CO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCC(F)(F)CC3)cc2C(F)(F)F)C1.
What is the InChIKey of 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is FLJHRWNTWDIOLW-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22F5NO3S/c1-27-13-3-4-14(11-13)28(25,26)16-5-2-12(10-15(16)18(21,22)23)24-8-6-17(19,20)7-9-24/h2,5,10,13-14H,3-4,6-9,11H2,1H3/t13-,14+/m0/s1.
What are the key properties of 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine?
4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 427.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 70791041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).