N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide

C24H26F4N2OS — CID 46179423

IUPACN-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC(c1cccc(F)c1)C1(N2CCCC2)CCC1
InChIInChI=1S/C24H26F4N2OS/c1-32-20-15-17(24(26,27)28)8-9-19(20)22(31)29-21(16-6-4-7-18(25)14-16)23(10-5-11-23)30-12-2-3-13-30/h4,6-9,14-15,21H,2-3,5,10-13H2,1H3,(H,29,31)
InChIKeyKDMYKEPWCWVPQM-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.06
Rot. Bonds6

About N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46179423) has the molecular formula C24H26F4N2OS and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46179423
Molecular FormulaC24H26F4N2OS
Molecular Weight466.54 g/mol
Exact Mass466.17
IUPAC NameN-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC(c1cccc(F)c1)C1(N2CCCC2)CCC1
InChIInChI=1S/C24H26F4N2OS/c1-32-20-15-17(24(26,27)28)8-9-19(20)22(31)29-21(16-6-4-7-18(25)14-16)23(10-5-11-23)30-12-2-3-13-30/h4,6-9,14-15,21H,2-3,5,10-13H2,1H3,(H,29,31)
InChIKeyKDMYKEPWCWVPQM-UHFFFAOYSA-N
XLogP6.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide
CID 59197904
2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide
CID 46179515
4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide
CID 87501137
methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
CID 160548486
2,6-dichloro-N-[phenyl-(1-pyrrolidin-1-ylcyclopentyl)methyl]benzamide
CID 59347911
N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide
CID 59197913
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
CID 154462356
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179331
3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline
CID 143943265
N-[1-(3-fluorophenyl)ethyl]azepane-1-carboxamide
CID 115575913
N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
CID 103601942

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46179423) is N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)ccc1C(=O)NC(c1cccc(F)c1)C1(N2CCCC2)CCC1.
What is the InChIKey of N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is KDMYKEPWCWVPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2OS/c1-32-20-15-17(24(26,27)28)8-9-19(20)22(31)29-21(16-6-4-7-18(25)14-16)23(10-5-11-23)30-12-2-3-13-30/h4,6-9,14-15,21H,2-3,5,10-13H2,1H3,(H,29,31).
What are the key properties of N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 466.54 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46179423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).