N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

C23H31F3N2O3 — CID 134468997

IUPACN-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(C(CO)CO)CC1
InChIInChI=1S/C23H31F3N2O3/c1-2-17(12-16-6-4-3-5-7-16)20-13-21(20)28(22(31)23(24,25)26)18-8-10-27(11-9-18)19(14-29)15-30/h3-7,12,18-21,29-30H,2,8-11,13-15H2,1H3/b17-12+/t20-,21+/m0/s1
InChIKeyYQCNAOGXPWPYGY-WJTFXVHJSA-N
MW440.51 g/mol
LogP3.08
Rot. Bonds8

About N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (PubChem CID 134468997) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
PubChem CID134468997
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC NameN-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(C(CO)CO)CC1
InChIInChI=1S/C23H31F3N2O3/c1-2-17(12-16-6-4-3-5-7-16)20-13-21(20)28(22(31)23(24,25)26)18-8-10-27(11-9-18)19(14-29)15-30/h3-7,12,18-21,29-30H,2,8-11,13-15H2,1H3/b17-12+/t20-,21+/m0/s1
InChIKeyYQCNAOGXPWPYGY-WJTFXVHJSA-N
XLogP3.08
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide with MolForge

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-N-isopropyl-6-oxo-3-piperidinecarboxamide
CID 45209731
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CID 50956619
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 15085654
2,2,2-Trifluoro-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone
CID 23285083
1-[2-(Hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53835881
1-[4-Benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 59815615
2-hydroxy-N-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70917011
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-N-methylacetamide
CID 70917013
2-hydroxy-N-methyl-N-[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]acetamide
CID 70917035
2,2,2-Trifluoro-N-((1-(2-hydroxyethyl)piperidin-4-yl)methyl)-N-(trans-2-phenylcyclopropyl)acetamide
CID 86708236
2,2,2-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 86708248
3-Phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
CID 87767809

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The IUPAC name of N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (CID 134468997) is N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.
What is the SMILES notation for N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The canonical SMILES for N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(C(CO)CO)CC1.
What is the InChIKey of N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The InChIKey is YQCNAOGXPWPYGY-WJTFXVHJSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-2-17(12-16-6-4-3-5-7-16)20-13-21(20)28(22(31)23(24,25)26)18-8-10-27(11-9-18)19(14-29)15-30/h3-7,12,18-21,29-30H,2,8-11,13-15H2,1H3/b17-12+/t20-,21+/m0/s1.
What are the key properties of N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide has a molecular weight of 440.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is sourced from PubChem (CID 134468997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).