N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide

C19H25F3N2OS — CID 91814223

IUPACN-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(C2CCSCC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N2OS/c20-19(21,22)16-3-1-2-15(12-16)18(25)23-13-14-4-8-24(9-5-14)17-6-10-26-11-7-17/h1-3,12,14,17H,4-11,13H2,(H,23,25)
InChIKeyBMGANKHKNDEEQC-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.04
Rot. Bonds4

About N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide

N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 91814223) has the molecular formula C19H25F3N2OS and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID91814223
Molecular FormulaC19H25F3N2OS
Molecular Weight386.48 g/mol
Exact Mass386.16
IUPAC NameN-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(C2CCSCC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N2OS/c20-19(21,22)16-3-1-2-15(12-16)18(25)23-13-14-4-8-24(9-5-14)17-6-10-26-11-7-17/h1-3,12,14,17H,4-11,13H2,(H,23,25)
InChIKeyBMGANKHKNDEEQC-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 100684134
4-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
CID 146078077
3-(dimethylamino)-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzamide
CID 100681580
N-(cyclopropylmethyl)-3-[1-(thian-4-yl)azetidin-3-yl]oxybenzamide
CID 91919031
N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 100682756
1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 91624185
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 90567503
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-3-(trifluoromethyl)benzamide
CID 18426164
5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
CID 91814232
N-[[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethyl)benzamide
CID 68780307

Frequently Asked Questions

What is the IUPAC name of N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide (CID 91814223) is N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide is O=C(NCC1CCN(C2CCSCC2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BMGANKHKNDEEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2OS/c20-19(21,22)16-3-1-2-15(12-16)18(25)23-13-14-4-8-24(9-5-14)17-6-10-26-11-7-17/h1-3,12,14,17H,4-11,13H2,(H,23,25).
What are the key properties of N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 386.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91814223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).