2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

C25H31F3N4O4 — CID 118290884

IUPAC2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESCOCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)c2cnn(CCO)c2)CC1
InChIInChI=1S/C25H31F3N4O4/c1-36-17-24(7-9-30(10-8-24)22(34)19-14-29-31(15-19)11-12-33)16-32(23(35)25(26,27)28)21-13-20(21)18-5-3-2-4-6-18/h2-6,14-15,20-21,33H,7-13,16-17H2,1H3/t20-,21+/m0/s1
InChIKeyPXRZJJVTOPERPP-LEWJYISDSA-N
MW508.54 g/mol
LogP2.69
Rot. Bonds9

About 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (PubChem CID 118290884) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
PubChem CID118290884
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Name2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESCOCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)c2cnn(CCO)c2)CC1
InChIInChI=1S/C25H31F3N4O4/c1-36-17-24(7-9-30(10-8-24)22(34)19-14-29-31(15-19)11-12-33)16-32(23(35)25(26,27)28)21-13-20(21)18-5-3-2-4-6-18/h2-6,14-15,20-21,33H,7-13,16-17H2,1H3/t20-,21+/m0/s1
InChIKeyPXRZJJVTOPERPP-LEWJYISDSA-N
XLogP2.69
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide with MolForge

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Related Compounds

[1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 24792092
US9670210, Example 103 2-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)ethanol
CID 118302751
US9670210, Example 104 (1R,2S) inverted question markN-{[1-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]carbonyl}-4-(methoxymethyl)piperidin-4-yl]methyl}-2-phenylcyclopropanamine
CID 118302787
US9670210, Example 105 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302816
US9670210, Example 106 3-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)propanenitrile
CID 118302846
2-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 72859563
[2-Benzyl-8-(1-methyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910420
[4-[Benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 91916238
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922251
{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 26397116
1-isopropyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide
CID 45175175
N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1H-pyrazole-4-carboxamide
CID 45245070

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (CID 118290884) is 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)c2cnn(CCO)c2)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The InChIKey is PXRZJJVTOPERPP-LEWJYISDSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-36-17-24(7-9-30(10-8-24)22(34)19-14-29-31(15-19)11-12-33)16-32(23(35)25(26,27)28)21-13-20(21)18-5-3-2-4-6-18/h2-6,14-15,20-21,33H,7-13,16-17H2,1H3/t20-,21+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide has a molecular weight of 508.54 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-[1-(2-hydroxyethyl)pyrazole-4-carbonyl]-4-(methoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118290884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).