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

C34H35Cl2F6N3O2 — CID 19592204

IUPACN-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H35Cl2F6N3O2/c1-22(46)43-32(27-6-4-3-5-7-27)11-14-44(15-12-32)13-10-26(25-8-9-30(35)31(36)18-25)21-45(23(2)47)20-24-16-28(33(37,38)39)19-29(17-24)34(40,41)42/h3-9,16-19,26H,10-15,20-21H2,1-2H3,(H,43,46)
InChIKeyBINAWWXFUYGVOP-UHFFFAOYSA-N
MW702.57 g/mol
LogP8.68
Rot. Bonds10

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

N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 19592204) has the molecular formula C34H35Cl2F6N3O2 and a molecular weight of 702.57 g/mol. Its IUPAC name is N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID19592204
Molecular FormulaC34H35Cl2F6N3O2
Molecular Weight702.57 g/mol
Exact Mass701.20
IUPAC NameN-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H35Cl2F6N3O2/c1-22(46)43-32(27-6-4-3-5-7-27)11-14-44(15-12-32)13-10-26(25-8-9-30(35)31(36)18-25)21-45(23(2)47)20-24-16-28(33(37,38)39)19-29(17-24)34(40,41)42/h3-9,16-19,26H,10-15,20-21H2,1-2H3,(H,43,46)
InChIKeyBINAWWXFUYGVOP-UHFFFAOYSA-N
XLogP8.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.57
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Saredutant
CID 104974
Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-
CID 9850582
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11273015
(1R,2S)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11657014
4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethylbutyramide
CID 25222441
rac-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-(2-chlorobenzyl)-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 44216344
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-1-(3,4-dichlorophenyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
CID 53321001
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-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-[4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 44358708
N-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]benzamide
CID 44380176
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44534191

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (CID 19592204) is N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(CCC(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is BINAWWXFUYGVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2F6N3O2/c1-22(46)43-32(27-6-4-3-5-7-27)11-14-44(15-12-32)13-10-26(25-8-9-30(35)31(36)18-25)21-45(23(2)47)20-24-16-28(33(37,38)39)19-29(17-24)34(40,41)42/h3-9,16-19,26H,10-15,20-21H2,1-2H3,(H,43,46).
What are the key properties of N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 702.57 g/mol, XLogP of 8.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 19592204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).