[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C25H30Cl3N3O2 — CID 78120910

IUPAC[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(Nc1cc(N2CCC(C(=O)N3CCC(CO)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl3N3O2/c1-16(21-4-2-19(26)12-23(21)28)29-24-13-20(3-5-22(24)27)30-10-7-18(8-11-30)25(33)31-9-6-17(14-31)15-32/h2-5,12-13,16-18,29,32H,6-11,14-15H2,1H3
InChIKeyIKGNOLCJPJOIEV-UHFFFAOYSA-N
MW510.89 g/mol
LogP5.88
Rot. Bonds6

About [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 78120910) has the molecular formula C25H30Cl3N3O2 and a molecular weight of 510.89 g/mol. Its IUPAC name is [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID78120910
Molecular FormulaC25H30Cl3N3O2
Molecular Weight510.89 g/mol
Exact Mass509.14
IUPAC Name[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(Nc1cc(N2CCC(C(=O)N3CCC(CO)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl3N3O2/c1-16(21-4-2-19(26)12-23(21)28)29-24-13-20(3-5-22(24)27)30-10-7-18(8-11-30)25(33)31-9-6-17(14-31)15-32/h2-5,12-13,16-18,29,32H,6-11,14-15H2,1H3
InChIKeyIKGNOLCJPJOIEV-UHFFFAOYSA-N
XLogP5.88
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
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-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone
CID 78120696
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 78120910) is [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(Nc1cc(N2CCC(C(=O)N3CCC(CO)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IKGNOLCJPJOIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3N3O2/c1-16(21-4-2-19(26)12-23(21)28)29-24-13-20(3-5-22(24)27)30-10-7-18(8-11-30)25(33)31-9-6-17(14-31)15-32/h2-5,12-13,16-18,29,32H,6-11,14-15H2,1H3.
What are the key properties of [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 510.89 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 78120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).