2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide

C24H27F3N2O2S — CID 59197904

IUPAC2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC(c1ccccc1)C1(N2CCOCC2)CCC1
InChIInChI=1S/C24H27F3N2O2S/c1-32-20-16-18(24(25,26)27)8-9-19(20)22(30)28-21(17-6-3-2-4-7-17)23(10-5-11-23)29-12-14-31-15-13-29/h2-4,6-9,16,21H,5,10-15H2,1H3,(H,28,30)
InChIKeyBDOKTINKCDYULD-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.15
Rot. Bonds6

About 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide

2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide (PubChem CID 59197904) has the molecular formula C24H27F3N2O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide
PubChem CID59197904
Molecular FormulaC24H27F3N2O2S
Molecular Weight464.55 g/mol
Exact Mass464.17
IUPAC Name2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC(c1ccccc1)C1(N2CCOCC2)CCC1
InChIInChI=1S/C24H27F3N2O2S/c1-32-20-16-18(24(25,26)27)8-9-19(20)22(30)28-21(17-6-3-2-4-7-17)23(10-5-11-23)29-12-14-31-15-13-29/h2-4,6-9,16,21H,5,10-15H2,1H3,(H,28,30)
InChIKeyBDOKTINKCDYULD-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179423
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
N-methyl-1-(1-morpholin-4-ylcyclopentyl)-1-phenylmethanamine
CID 79066704
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179331
N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide
CID 59197913
2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
CID 154462356
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-methylsulfanylbenzamide
CID 11537937
2,6-dichloro-N-[phenyl-(1-pyrrolidin-1-ylcyclopentyl)methyl]benzamide
CID 59347911
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
3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline
CID 143943265
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide (CID 59197904) is 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)ccc1C(=O)NC(c1ccccc1)C1(N2CCOCC2)CCC1.
What is the InChIKey of 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BDOKTINKCDYULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2S/c1-32-20-16-18(24(25,26)27)8-9-19(20)22(30)28-21(17-6-3-2-4-7-17)23(10-5-11-23)29-12-14-31-15-13-29/h2-4,6-9,16,21H,5,10-15H2,1H3,(H,28,30).
What are the key properties of 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide?
2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 464.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 59197904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).