[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

C17H19F2N5O3S — CID 171144352

IUPAC[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1cn(CC2CC(F)(F)CN2C(=O)c2ccsc2)nn1)N1CCOCC1
InChIInChI=1S/C17H19F2N5O3S/c18-17(19)7-13(24(11-17)15(25)12-1-6-28-10-12)8-23-9-14(20-21-23)16(26)22-2-4-27-5-3-22/h1,6,9-10,13H,2-5,7-8,11H2
InChIKeyNZFFQDWRTDNVDY-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.36
Rot. Bonds4

About [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 171144352) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID171144352
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC Name[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1cn(CC2CC(F)(F)CN2C(=O)c2ccsc2)nn1)N1CCOCC1
InChIInChI=1S/C17H19F2N5O3S/c18-17(19)7-13(24(11-17)15(25)12-1-6-28-10-12)8-23-9-14(20-21-23)16(26)22-2-4-27-5-3-22/h1,6,9-10,13H,2-5,7-8,11H2
InChIKeyNZFFQDWRTDNVDY-UHFFFAOYSA-N
XLogP1.36
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 171144365
N-ethyl-4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidine-1-carboxamide
CID 171144351
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952364
[3-(hydroxymethyl)morpholin-4-yl]-thiophen-3-ylmethanone
CID 71785831
[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-morpholin-4-yl-2-pyridinyl)methanone
CID 167800636
[2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 171143186
4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide
CID 42363016
[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 95111790
[1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazol-4-yl]-morpholin-4-ylmethanone
CID 16671265
N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144417
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 97459002
[4-[2-(4-methyltriazol-1-yl)ethylamino]-2-pyridinyl]-morpholin-4-ylmethanone
CID 56888206

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 171144352) is [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1cn(CC2CC(F)(F)CN2C(=O)c2ccsc2)nn1)N1CCOCC1.
What is the InChIKey of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is NZFFQDWRTDNVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c18-17(19)7-13(24(11-17)15(25)12-1-6-28-10-12)8-23-9-14(20-21-23)16(26)22-2-4-27-5-3-22/h1,6,9-10,13H,2-5,7-8,11H2.
What are the key properties of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 411.43 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 171144352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).