N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide

C20H26F3N3O3 — CID 125417669

IUPACN-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)C1CC1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)14-2-1-3-15(10-14)26-8-6-25(7-9-26)11-17-18(27)16(12-29-17)24-19(28)13-4-5-13/h1-3,10,13,16-18,27H,4-9,11-12H2,(H,24,28)/t16-,17-,18+/m0/s1
InChIKeyQKWSJLXTOWDYPY-OKZBNKHCSA-N
MW413.44 g/mol
LogP1.48
Rot. Bonds5

About N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide

N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide (PubChem CID 125417669) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide
PubChem CID125417669
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC NameN-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)C1CC1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)14-2-1-3-15(10-14)26-8-6-25(7-9-26)11-17-18(27)16(12-29-17)24-19(28)13-4-5-13/h1-3,10,13,16-18,27H,4-9,11-12H2,(H,24,28)/t16-,17-,18+/m0/s1
InChIKeyQKWSJLXTOWDYPY-OKZBNKHCSA-N
XLogP1.48
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol
CID 162805357
(2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol
CID 125416970
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
3-fluoro-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzamide
CID 163076976
N-(2-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 46535941
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
2-oxo-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]butanamide;hydrochloride
CID 90323221
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate;propane
CID 143164079
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 91452029

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide (CID 125417669) is N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide is O=C(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)C1CC1.
What is the InChIKey of N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide?
The InChIKey is QKWSJLXTOWDYPY-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c21-20(22,23)14-2-1-3-15(10-14)26-8-6-25(7-9-26)11-17-18(27)16(12-29-17)24-19(28)13-4-5-13/h1-3,10,13,16-18,27H,4-9,11-12H2,(H,24,28)/t16-,17-,18+/m0/s1.
What are the key properties of N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide?
N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide has a molecular weight of 413.44 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 125417669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).