N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide

C34H36F6N4O2 — CID 101347021

IUPACN-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CC(=O)N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H36F6N4O2/c1-24(45)41-32(27-10-6-3-7-11-27)12-14-42(15-13-32)23-31(46)44-17-16-43(22-30(44)26-8-4-2-5-9-26)21-25-18-28(33(35,36)37)20-29(19-25)34(38,39)40/h2-11,18-20,30H,12-17,21-23H2,1H3,(H,41,45)
InChIKeyWMVXXOGDHMKVFE-UHFFFAOYSA-N
MW646.68 g/mol
LogP6.24
Rot. Bonds7

About N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 101347021) has the molecular formula C34H36F6N4O2 and a molecular weight of 646.68 g/mol. Its IUPAC name is N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID101347021
Molecular FormulaC34H36F6N4O2
Molecular Weight646.68 g/mol
Exact Mass646.27
IUPAC NameN-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CC(=O)N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H36F6N4O2/c1-24(45)41-32(27-10-6-3-7-11-27)12-14-42(15-13-32)23-31(46)44-17-16-43(22-30(44)26-8-4-2-5-9-26)21-25-18-28(33(35,36)37)20-29(19-25)34(38,39)40/h2-11,18-20,30H,12-17,21-23H2,1H3,(H,41,45)
InChIKeyWMVXXOGDHMKVFE-UHFFFAOYSA-N
XLogP6.24
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]ethyl]-4-phenylpiperidin-4-ol
CID 54541575
N-[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]acetamide
CID 68830269
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592202
1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 124955965
N-(1-tert-butyl-4-phenylpiperidin-4-yl)acetamide
CID 20752804
N-[1-benzyl-4-(3-pyrrol-1-ylphenyl)piperidin-4-yl]acetamide
CID 143477247
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
CID 87889350
2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 118519522
(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 87939967
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67422380

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide (CID 101347021) is N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(CC(=O)N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccccc2)CC1.
What is the InChIKey of N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is WMVXXOGDHMKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N4O2/c1-24(45)41-32(27-10-6-3-7-11-27)12-14-42(15-13-32)23-31(46)44-17-16-43(22-30(44)26-8-4-2-5-9-26)21-25-18-28(33(35,36)37)20-29(19-25)34(38,39)40/h2-11,18-20,30H,12-17,21-23H2,1H3,(H,41,45).
What are the key properties of N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 646.68 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylpiperazin-1-yl]-2-oxoethyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 101347021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).