2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride

C24H28ClF3N2O2 — CID 118290291

IUPAC2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride
SMILESCl.O=C(N(CC1(Cc2cccc(O)c2)CCNCC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O2.ClH/c25-24(26,27)22(31)29(21-14-20(21)18-6-2-1-3-7-18)16-23(9-11-28-12-10-23)15-17-5-4-8-19(30)13-17;/h1-8,13,20-21,28,30H,9-12,14-16H2;1H/t20-,21+;/m0./s1
InChIKeyPRLAZKCJUOYFAG-JUDYQFGCSA-N
MW468.95 g/mol
LogP4.67
Rot. Bonds6

About 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride

2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride (PubChem CID 118290291) has the molecular formula C24H28ClF3N2O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride
PubChem CID118290291
Molecular FormulaC24H28ClF3N2O2
Molecular Weight468.95 g/mol
Exact Mass468.18
IUPAC Name2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride
SMILESCl.O=C(N(CC1(Cc2cccc(O)c2)CCNCC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O2.ClH/c25-24(26,27)22(31)29(21-14-20(21)18-6-2-1-3-7-18)16-23(9-11-28-12-10-23)15-17-5-4-8-19(30)13-17;/h1-8,13,20-21,28,30H,9-12,14-16H2;1H/t20-,21+;/m0./s1
InChIKeyPRLAZKCJUOYFAG-JUDYQFGCSA-N
XLogP4.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290147
N-[[4-[(3-cyanophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290175
2,2,2-trifluoro-N-[(4-methylpiperidin-4-yl)methyl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297906
N-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297691
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118302876
methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118290267
N-[(4-amino-1-fluorocyclohexyl)methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide;hydrochloride
CID 155277847
N-[(4-amino-1-fluorocyclohexyl)methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 137422504
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid
CID 131743401
2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290237
2,2,2-trifluoro-N-(morpholin-2-ylmethyl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 86708274
2,2,2-trifluoro-N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 164737051

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride (CID 118290291) is 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride is Cl.O=C(N(CC1(Cc2cccc(O)c2)CCNCC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride?
The InChIKey is PRLAZKCJUOYFAG-JUDYQFGCSA-N. The full InChI is InChI=1S/C24H27F3N2O2.ClH/c25-24(26,27)22(31)29(21-14-20(21)18-6-2-1-3-7-18)16-23(9-11-28-12-10-23)15-17-5-4-8-19(30)13-17;/h1-8,13,20-21,28,30H,9-12,14-16H2;1H/t20-,21+;/m0./s1.
What are the key properties of 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride?
2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride has a molecular weight of 468.95 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride is sourced from PubChem (CID 118290291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).