N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide

C20H21F3N2O2S — CID 49005408

IUPACN-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1cccc(CN2CCSCC2)c1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)14-27-18-6-4-16(5-7-18)19(26)24-17-3-1-2-15(12-17)13-25-8-10-28-11-9-25/h1-7,12H,8-11,13-14H2,(H,24,26)
InChIKeyBZHLOTUUGCTHIN-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.43
Rot. Bonds6

About N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide

N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 49005408) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
PubChem CID49005408
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1cccc(CN2CCSCC2)c1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)14-27-18-6-4-16(5-7-18)19(26)24-17-3-1-2-15(12-17)13-25-8-10-28-11-9-25/h1-7,12H,8-11,13-14H2,(H,24,26)
InChIKeyBZHLOTUUGCTHIN-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 49057974
N-[3-(morpholin-4-ylmethyl)phenyl]-4-pentoxybenzamide
CID 52751437
N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55801465
N-[3-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 47776622
N-[3-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 91610384
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
1-amino-N-[3-(thiomorpholin-4-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119869772
2-(4-aminophenyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869757
4-ethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 134010354
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805

Frequently Asked Questions

What is the IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide (CID 49005408) is N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide is O=C(Nc1cccc(CN2CCSCC2)c1)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is BZHLOTUUGCTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c21-20(22,23)14-27-18-6-4-16(5-7-18)19(26)24-17-3-1-2-15(12-17)13-25-8-10-28-11-9-25/h1-7,12H,8-11,13-14H2,(H,24,26).
What are the key properties of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide?
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 410.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 49005408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).