N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H18F3N5O3S — CID 166383902

IUPACN-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N5O3S/c17-16(18,19)12-7-11(2-1-10(12)8-24-3-5-27-6-4-24)20-13(25)9-28-15-21-14(26)22-23-15/h1-2,7H,3-6,8-9H2,(H,20,25)(H2,21,22,23,26)
InChIKeyNUCUXMKTIJZODD-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.68
Rot. Bonds6

About N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 166383902) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID166383902
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC NameN-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N5O3S/c17-16(18,19)12-7-11(2-1-10(12)8-24-3-5-27-6-4-24)20-13(25)9-28-15-21-14(26)22-23-15/h1-2,7H,3-6,8-9H2,(H,20,25)(H2,21,22,23,26)
InChIKeyNUCUXMKTIJZODD-UHFFFAOYSA-N
XLogP1.68
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3,3,3-trifluoropropanamide
CID 75520574
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
[4-[(3-morpholin-4-ylpropylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 151612984
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
2-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4975216
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 144640753
ethane;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 144816585
N-cyclopropyl-1-methyl-5-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]imidazole-2-carboxamide
CID 71181299
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86868473
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2228774
4-[[4-ethyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 157042080

Frequently Asked Questions

What is the IUPAC name of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 166383902) is N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NUCUXMKTIJZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3S/c17-16(18,19)12-7-11(2-1-10(12)8-24-3-5-27-6-4-24)20-13(25)9-28-15-21-14(26)22-23-15/h1-2,7H,3-6,8-9H2,(H,20,25)(H2,21,22,23,26).
What are the key properties of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 417.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 166383902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).