tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C30H37Cl2N5O3 — CID 86689056

IUPACtert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)CC2)ccc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H37Cl2N5O3/c1-20(24-11-9-22(31)17-25(24)32)34-26-18-23(10-8-21(26)19-33)35-13-15-36(16-14-35)28(38)27-7-5-6-12-37(27)29(39)40-30(2,3)4/h8-11,17-18,20,27,34H,5-7,12-16H2,1-4H3/t20-,27-/m1/s1
InChIKeyWSJXEWGMQPIJJW-NFQMXDRXSA-N
MW586.56 g/mol
LogP6.48
Rot. Bonds5

About tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 86689056) has the molecular formula C30H37Cl2N5O3 and a molecular weight of 586.56 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID86689056
Molecular FormulaC30H37Cl2N5O3
Molecular Weight586.56 g/mol
Exact Mass585.23
IUPAC Nametert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)CC2)ccc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H37Cl2N5O3/c1-20(24-11-9-22(31)17-25(24)32)34-26-18-23(10-8-21(26)19-33)35-13-15-36(16-14-35)28(38)27-7-5-6-12-37(27)29(39)40-30(2,3)4/h8-11,17-18,20,27,34H,5-7,12-16H2,1-4H3/t20-,27-/m1/s1
InChIKeyWSJXEWGMQPIJJW-NFQMXDRXSA-N
XLogP6.48
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 169253434
tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 142450136
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 90990666
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
tert-butyl (2R)-4-cyclopropyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 59846115
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
(2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 170310020
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 86689056) is tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is C[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)CC2)ccc1C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is WSJXEWGMQPIJJW-NFQMXDRXSA-N. The full InChI is InChI=1S/C30H37Cl2N5O3/c1-20(24-11-9-22(31)17-25(24)32)34-26-18-23(10-8-21(26)19-33)35-13-15-36(16-14-35)28(38)27-7-5-6-12-37(27)29(39)40-30(2,3)4/h8-11,17-18,20,27,34H,5-7,12-16H2,1-4H3/t20-,27-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 586.56 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 86689056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).