N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide

C40H41Cl2F6N3O — CID 19592201

IUPACN-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCc2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C40H41Cl2F6N3O/c1-28(52)49-38(33-10-6-3-7-11-33)16-20-50(21-17-38)19-15-32(31-12-13-36(41)37(42)24-31)27-51(18-14-29-8-4-2-5-9-29)26-30-22-34(39(43,44)45)25-35(23-30)40(46,47)48/h2-13,22-25,32H,14-21,26-27H2,1H3,(H,49,52)
InChIKeyMBILZZDRJQFAMX-UHFFFAOYSA-N
MW764.68 g/mol
LogP10.38
Rot. Bonds13

About N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 19592201) has the molecular formula C40H41Cl2F6N3O and a molecular weight of 764.68 g/mol. Its IUPAC name is N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID19592201
Molecular FormulaC40H41Cl2F6N3O
Molecular Weight764.68 g/mol
Exact Mass763.25
IUPAC NameN-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCc2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C40H41Cl2F6N3O/c1-28(52)49-38(33-10-6-3-7-11-33)16-20-50(21-17-38)19-15-32(31-12-13-36(41)37(42)24-31)27-51(18-14-29-8-4-2-5-9-29)26-30-22-34(39(43,44)45)25-35(23-30)40(46,47)48/h2-13,22-25,32H,14-21,26-27H2,1H3,(H,49,52)
InChIKeyMBILZZDRJQFAMX-UHFFFAOYSA-N
XLogP10.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.68
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Bis-(4-benzyl-piperazin-1-yl)-amino]-1-[4-(3,5-bis-trifluoromethyl-benzyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
CID 44337023
2-[Bis-(4-benzyl-piperidin-1-yl)-amino]-1-[4-(3,5-bis-trifluoromethyl-benzyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
CID 44337078
N-[1-((4-Acetylamino-4-phenyl-piperidin-1-yl)-{2-[4-(3,5-bis-trifluoromethyl-benzyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-amino)-4-phenyl-piperidin-4-yl]-acetamide
CID 44337080
2-[Bis[(1-benzylpiperidin-4-yl)amino]amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
CID 44337414
N-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]benzamide
CID 44380176
rac-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-1-(3,4-dichlorophenyl)-N-methyl-N-(3-(trifluoromethyl)benzyl)cyclopropanecarboxamide
CID 53321000
rac-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-1-(3,4-dichlorophenyl)-N-methyl-N-(4-(trifluoromethyl)benzyl)cyclopropanecarboxamide
CID 53324972
N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592204
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]imidazolidin-2-one
CID 15391259
1-(1-Benzylpiperidine-4-ylaminoacetyl)-2-(3,4-dichlorophenyl)-4-[3,5-bis(trifluoromethyl)benzyl]piperazine
CID 15887535
N-[1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 17967027
N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592191

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (CID 19592201) is N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCc2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is MBILZZDRJQFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41Cl2F6N3O/c1-28(52)49-38(33-10-6-3-7-11-33)16-20-50(21-17-38)19-15-32(31-12-13-36(41)37(42)24-31)27-51(18-14-29-8-4-2-5-9-29)26-30-22-34(39(43,44)45)25-35(23-30)40(46,47)48/h2-13,22-25,32H,14-21,26-27H2,1H3,(H,49,52).
What are the key properties of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 764.68 g/mol, XLogP of 10.38, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 19592201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).