N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide

C28H35Cl3N4O2 — CID 71582386

IUPACN-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(N[C@H](C)c4ccc(Cl)cc4Cl)c3)CC2)CC1
InChIInChI=1S/C28H35Cl3N4O2/c1-18(24-6-4-21(29)16-26(24)31)32-27-17-23(5-7-25(27)30)34-12-8-20(9-13-34)28(37)35-14-10-22(11-15-35)33(3)19(2)36/h4-7,16-18,20,22,32H,8-15H2,1-3H3/t18-/m1/s1
InChIKeyMWHWUIYLGMTQCT-GOSISDBHSA-N
MW565.97 g/mol
LogP6.51
Rot. Bonds6

About N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide

N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 71582386) has the molecular formula C28H35Cl3N4O2 and a molecular weight of 565.97 g/mol. Its IUPAC name is N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
PubChem CID71582386
Molecular FormulaC28H35Cl3N4O2
Molecular Weight565.97 g/mol
Exact Mass564.18
IUPAC NameN-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(N[C@H](C)c4ccc(Cl)cc4Cl)c3)CC2)CC1
InChIInChI=1S/C28H35Cl3N4O2/c1-18(24-6-4-21(29)16-26(24)31)32-27-17-23(5-7-25(27)30)34-12-8-20(9-13-34)28(37)35-14-10-22(11-15-35)33(3)19(2)36/h4-7,16-18,20,22,32H,8-15H2,1-3H3/t18-/m1/s1
InChIKeyMWHWUIYLGMTQCT-GOSISDBHSA-N
XLogP6.51
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]cyclohexyl]-morpholin-4-ylmethanone
CID 130460367
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
CID 78120941

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide (CID 71582386) is N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(N[C@H](C)c4ccc(Cl)cc4Cl)c3)CC2)CC1.
What is the InChIKey of N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is MWHWUIYLGMTQCT-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35Cl3N4O2/c1-18(24-6-4-21(29)16-26(24)31)32-27-17-23(5-7-25(27)30)34-12-8-20(9-13-34)28(37)35-14-10-22(11-15-35)33(3)19(2)36/h4-7,16-18,20,22,32H,8-15H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide?
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 565.97 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 71582386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).