[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone

C24H26F2N2OS — CID 174141636

IUPAC[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone
SMILESCCSN=CC1CCCN(C(=O)C2CC2c2ccccc2-c2c(F)cccc2F)C1
InChIInChI=1S/C24H26F2N2OS/c1-2-30-27-14-16-7-6-12-28(15-16)24(29)20-13-19(20)17-8-3-4-9-18(17)23-21(25)10-5-11-22(23)26/h3-5,8-11,14,16,19-20H,2,6-7,12-13,15H2,1H3
InChIKeyIPZWDXNDNIYVEL-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.71
Rot. Bonds6

About [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone

[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone (PubChem CID 174141636) has the molecular formula C24H26F2N2OS and a molecular weight of 428.55 g/mol. Its IUPAC name is [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone
PubChem CID174141636
Molecular FormulaC24H26F2N2OS
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone
SMILESCCSN=CC1CCCN(C(=O)C2CC2c2ccccc2-c2c(F)cccc2F)C1
InChIInChI=1S/C24H26F2N2OS/c1-2-30-27-14-16-7-6-12-28(15-16)24(29)20-13-19(20)17-8-3-4-9-18(17)23-21(25)10-5-11-22(23)26/h3-5,8-11,14,16,19-20H,2,6-7,12-13,15H2,1H3
InChIKeyIPZWDXNDNIYVEL-UHFFFAOYSA-N
XLogP5.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141609
[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141655
1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728
N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 176848761
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170293763
(4-amino-2-methylazepan-1-yl)-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone
CID 169240002
N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
CID 174141718
[2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone
CID 169240216
1-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-2-[(sulfinamoylamino)methyl]azetidine
CID 170293937
[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240140
[2-(2,6-difluorophenyl)cyclopropyl]-(3-hydroxypiperidin-1-yl)methanone
CID 111421550

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone (CID 174141636) is [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone is CCSN=CC1CCCN(C(=O)C2CC2c2ccccc2-c2c(F)cccc2F)C1.
What is the InChIKey of [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone?
The InChIKey is IPZWDXNDNIYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2OS/c1-2-30-27-14-16-7-6-12-28(15-16)24(29)20-13-19(20)17-8-3-4-9-18(17)23-21(25)10-5-11-22(23)26/h3-5,8-11,14,16,19-20H,2,6-7,12-13,15H2,1H3.
What are the key properties of [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone?
[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone has a molecular weight of 428.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 174141636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).