trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C25H34N4O4S — CID 70275923

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H34N4O4S/c1-17-14-28(19-8-10-20(11-9-19)34(3,32)33)15-18(2)29(17)24(31)22-7-5-4-6-21(22)23(30)27-25(16-26)12-13-25/h8-11,17-18,21-22H,4-7,12-15H2,1-3H3,(H,27,30)/t17-,18+,21-,22-/m1/s1
InChIKeyCUJKXZFQTNTDPN-GMQQQROESA-N
MW486.64 g/mol
LogP2.49
Rot. Bonds5

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70275923) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70275923
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H34N4O4S/c1-17-14-28(19-8-10-20(11-9-19)34(3,32)33)15-18(2)29(17)24(31)22-7-5-4-6-21(22)23(30)27-25(16-26)12-13-25/h8-11,17-18,21-22H,4-7,12-15H2,1-3H3,(H,27,30)/t17-,18+,21-,22-/m1/s1
InChIKeyCUJKXZFQTNTDPN-GMQQQROESA-N
XLogP2.49
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25133836
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70274227
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2S)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70275845
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70281040
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,5-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25133837
trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71455276
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71455279
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 24818166
N-[4-[[4-(4-ethylpiperazine-1-carbonyl)cyclohexyl]methylsulfamoyl]phenyl]acetamide
CID 5323381
N-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]cyclohexanecarboxamide
CID 51128583
1-(1-Cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 69098653
1-(1-Cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 69098999

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 70275923) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N1C(=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,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is CUJKXZFQTNTDPN-GMQQQROESA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-17-14-28(19-8-10-20(11-9-19)34(3,32)33)15-18(2)29(17)24(31)22-7-5-4-6-21(22)23(30)27-25(16-26)12-13-25/h8-11,17-18,21-22H,4-7,12-15H2,1-3H3,(H,27,30)/t17-,18+,21-,22-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70275923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).