trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

C23H30N4O2 — CID 71455279

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H30N4O2/c1-17-15-26(18-7-3-2-4-8-18)13-14-27(17)22(29)20-10-6-5-9-19(20)21(28)25-23(16-24)11-12-23/h2-4,7-8,17,19-20H,5-6,9-15H2,1H3,(H,25,28)/t17-,19-,20-/m1/s1
InChIKeyOQJQSVZAPSMNLA-MISYRCLQSA-N
MW394.52 g/mol
LogP2.70
Rot. Bonds4

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71455279) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71455279
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H30N4O2/c1-17-15-26(18-7-3-2-4-8-18)13-14-27(17)22(29)20-10-6-5-9-19(20)21(28)25-23(16-24)11-12-23/h2-4,7-8,17,19-20H,5-6,9-15H2,1H3,(H,25,28)/t17-,19-,20-/m1/s1
InChIKeyOQJQSVZAPSMNLA-MISYRCLQSA-N
XLogP2.70
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
N-(cyanomethyl)-3-cyclopropyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10905508
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
(1r,2r)-N-(1-Cyanocyclopropyl)-2-{[4-(4-Fluorophenyl)piperazin-1-Yl]carbonyl}cyclohexanecarboxamide
CID 70278898
N-(cyanomethyl)-4-methyl-2-{3-[2-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 11132919
N-(cyanomethyl)-4-methyl-2-{3-[3-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 11760958
(2R)-2-(3-{4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl}phenyl)-N-(cyanomethyl)-4-methylpentanamide
CID 11826677
Cyclohexanecarboxylic acid {4-[2-(4-phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-amide
CID 9865584
(2S)-N-(cyanomethyl)-4-methyl-2-{[4'-(1-piperazinyl)[1,1'-biphenyl]-4-yl]amino}pentanamide
CID 10111943
2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 10138553
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25133836

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71455279) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is OQJQSVZAPSMNLA-MISYRCLQSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17-15-26(18-7-3-2-4-8-18)13-14-27(17)22(29)20-10-6-5-9-19(20)21(28)25-23(16-24)11-12-23/h2-4,7-8,17,19-20H,5-6,9-15H2,1H3,(H,25,28)/t17-,19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71455279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).