[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone

C22H24F2N2OS — CID 169240140

IUPAC[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H24F2N2OS/c1-28-25-17-5-4-8-26(13-17)22(27)21-12-20(21)19-7-3-2-6-18(19)14-9-15(23)11-16(24)10-14/h2-3,6-7,9-11,17,20-21,25H,4-5,8,12-13H2,1H3
InChIKeyALVSRGVITDEESM-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.59
Rot. Bonds5

About [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone

[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (PubChem CID 169240140) has the molecular formula C22H24F2N2OS and a molecular weight of 402.51 g/mol. Its IUPAC name is [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
PubChem CID169240140
Molecular FormulaC22H24F2N2OS
Molecular Weight402.51 g/mol
Exact Mass402.16
IUPAC Name[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H24F2N2OS/c1-28-25-17-5-4-8-26(13-17)22(27)21-12-20(21)19-7-3-2-6-18(19)14-9-15(23)11-16(24)10-14/h2-3,6-7,9-11,17,20-21,25H,4-5,8,12-13H2,1H3
InChIKeyALVSRGVITDEESM-UHFFFAOYSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170293763
N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide
CID 169240303
N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
CID 169240267
[2-(2-fluoro-6-phenylphenyl)cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169239911
[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240184
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170294021
1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
CID 170293397

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The IUPAC name of [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (CID 169240140) is [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone is CSNC1CCCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)C1.
What is the InChIKey of [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The InChIKey is ALVSRGVITDEESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2OS/c1-28-25-17-5-4-8-26(13-17)22(27)21-12-20(21)19-7-3-2-6-18(19)14-9-15(23)11-16(24)10-14/h2-3,6-7,9-11,17,20-21,25H,4-5,8,12-13H2,1H3.
What are the key properties of [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone has a molecular weight of 402.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 169240140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).