trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide

C26H34Cl2N4O — CID 165109769

IUPACtrans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(C(C)Nc2cc(N3CCN([C@@H]4CCC[C@@H](C(N)=O)C4)CC3)ccc2Cl)c(Cl)c1
InChIInChI=1S/C26H34Cl2N4O/c1-17-6-8-22(24(28)14-17)18(2)30-25-16-21(7-9-23(25)27)32-12-10-31(11-13-32)20-5-3-4-19(15-20)26(29)33/h6-9,14,16,18-20,30H,3-5,10-13,15H2,1-2H3,(H2,29,33)/t18?,19-,20-/m1/s1
InChIKeyISICGTLDWFTOPR-FXJNCMGBSA-N
MW489.49 g/mol
LogP5.64
Rot. Bonds6

About trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide

trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 165109769) has the molecular formula C26H34Cl2N4O and a molecular weight of 489.49 g/mol. Its IUPAC name is trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
PubChem CID165109769
Molecular FormulaC26H34Cl2N4O
Molecular Weight489.49 g/mol
Exact Mass488.21
IUPAC Nametrans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(C(C)Nc2cc(N3CCN([C@@H]4CCC[C@@H](C(N)=O)C4)CC3)ccc2Cl)c(Cl)c1
InChIInChI=1S/C26H34Cl2N4O/c1-17-6-8-22(24(28)14-17)18(2)30-25-16-21(7-9-23(25)27)32-12-10-31(11-13-32)20-5-3-4-19(15-20)26(29)33/h6-9,14,16,18-20,30H,3-5,10-13,15H2,1-2H3,(H2,29,33)/t18?,19-,20-/m1/s1
InChIKeyISICGTLDWFTOPR-FXJNCMGBSA-N
XLogP5.64
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
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
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-[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
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
CID 134602009
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide (CID 165109769) is trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide is Cc1ccc(C(C)Nc2cc(N3CCN([C@@H]4CCC[C@@H](C(N)=O)C4)CC3)ccc2Cl)c(Cl)c1.
What is the InChIKey of trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is ISICGTLDWFTOPR-FXJNCMGBSA-N. The full InChI is InChI=1S/C26H34Cl2N4O/c1-17-6-8-22(24(28)14-17)18(2)30-25-16-21(7-9-23(25)27)32-12-10-31(11-13-32)20-5-3-4-19(15-20)26(29)33/h6-9,14,16,18-20,30H,3-5,10-13,15H2,1-2H3,(H2,29,33)/t18?,19-,20-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide?
trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 489.49 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 165109769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).