N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C20H21F3N4O3S — CID 55526751

IUPACN-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccc(NC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H21F3N4O3S/c21-20(22,23)13-3-8-18(24-10-13)31-12-17(28)26-14-4-6-15(7-5-14)27-19(29)25-11-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H,26,28)(H2,25,27,29)
InChIKeyAFEXTGARCUSPTK-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.13
Rot. Bonds7

About N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 55526751) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID55526751
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC NameN-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccc(NC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H21F3N4O3S/c21-20(22,23)13-3-8-18(24-10-13)31-12-17(28)26-14-4-6-15(7-5-14)27-19(29)25-11-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H,26,28)(H2,25,27,29)
InChIKeyAFEXTGARCUSPTK-UHFFFAOYSA-N
XLogP4.13
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55651787
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 134050686
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
CID 55527496
N-methyl-2-[4-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 134004407
N-(6-morpholin-4-yl-3-pyridinyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55498018
3-N-(oxolan-2-ylmethyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109103988
2-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119701961
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
1-cyclohexyl-3-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]urea
CID 134039404
N-(4-hydroxycyclohexyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78794481
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 72922007

Frequently Asked Questions

What is the IUPAC name of N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 55526751) is N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccc(NC(=O)NCC2CCCO2)cc1.
What is the InChIKey of N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is AFEXTGARCUSPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c21-20(22,23)13-3-8-18(24-10-13)31-12-17(28)26-14-4-6-15(7-5-14)27-19(29)25-11-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H,26,28)(H2,25,27,29).
What are the key properties of N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 454.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 55526751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).