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

C24H26BrF3N2O — CID 118290147

IUPACN-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESO=C(N(CC1(Cc2cccc(Br)c2)CCNCC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H26BrF3N2O/c25-19-8-4-5-17(13-19)15-23(9-11-29-12-10-23)16-30(22(31)24(26,27)28)21-14-20(21)18-6-2-1-3-7-18/h1-8,13,20-21,29H,9-12,14-16H2/t20-,21+/m0/s1
InChIKeyHAGXNHFVPOWJRI-LEWJYISDSA-N
MW495.38 g/mol
LogP5.31
Rot. Bonds6

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

N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (PubChem CID 118290147) has the molecular formula C24H26BrF3N2O and a molecular weight of 495.38 g/mol. Its IUPAC name is N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
PubChem CID118290147
Molecular FormulaC24H26BrF3N2O
Molecular Weight495.38 g/mol
Exact Mass494.12
IUPAC NameN-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESO=C(N(CC1(Cc2cccc(Br)c2)CCNCC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H26BrF3N2O/c25-19-8-4-5-17(13-19)15-23(9-11-29-12-10-23)16-30(22(31)24(26,27)28)21-14-20(21)18-6-2-1-3-7-18/h1-8,13,20-21,29H,9-12,14-16H2/t20-,21+/m0/s1
InChIKeyHAGXNHFVPOWJRI-LEWJYISDSA-N
XLogP5.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride
CID 118290291
N-[[4-[(3-cyanophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290175
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118302876
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-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
CID 118299327
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 123316163
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-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 137422504
N-[(4-amino-1-fluorocyclohexyl)methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide;hydrochloride
CID 155277847
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid
CID 131743401
methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290821

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The IUPAC name of N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (CID 118290147) is N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is O=C(N(CC1(Cc2cccc(Br)c2)CCNCC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The InChIKey is HAGXNHFVPOWJRI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26BrF3N2O/c25-19-8-4-5-17(13-19)15-23(9-11-29-12-10-23)16-30(22(31)24(26,27)28)21-14-20(21)18-6-2-1-3-7-18/h1-8,13,20-21,29H,9-12,14-16H2/t20-,21+/m0/s1.
What are the key properties of N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide has a molecular weight of 495.38 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118290147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).