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

C25H34N4O4S — CID 70281040

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCC1(C)CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H34N4O4S/c1-24(2)17-28(18-8-10-19(11-9-18)34(3,32)33)14-15-29(24)23(31)21-7-5-4-6-20(21)22(30)27-25(16-26)12-13-25/h8-11,20-21H,4-7,12-15,17H2,1-3H3,(H,27,30)/t20-,21-/m1/s1
InChIKeyVMWCTYONHSDNMV-NHCUHLMSSA-N
MW486.64 g/mol
LogP2.50
Rot. Bonds5

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70281040) 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-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70281040
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCC1(C)CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H34N4O4S/c1-24(2)17-28(18-8-10-19(11-9-18)34(3,32)33)14-15-29(24)23(31)21-7-5-4-6-20(21)22(30)27-25(16-26)12-13-25/h8-11,20-21H,4-7,12-15,17H2,1-3H3,(H,27,30)/t20-,21-/m1/s1
InChIKeyVMWCTYONHSDNMV-NHCUHLMSSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 70281040) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is CC1(C)CN(c2ccc(S(C)(=O)=O)cc2)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-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is VMWCTYONHSDNMV-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-24(2)17-28(18-8-10-19(11-9-18)34(3,32)33)14-15-29(24)23(31)21-7-5-4-6-20(21)22(30)27-25(16-26)12-13-25/h8-11,20-21H,4-7,12-15,17H2,1-3H3,(H,27,30)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 2.50, 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-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).