1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C24H31FN4O4S — CID 69098653

IUPAC1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3(C(N)=O)C3(C#N)CC3)CC2)c(F)c1
InChIInChI=1S/C24H31FN4O4S/c1-2-34(32,33)17-6-7-20(19(25)15-17)28-11-13-29(14-12-28)21(30)18-5-3-4-8-24(18,22(27)31)23(16-26)9-10-23/h6-7,15,18H,2-5,8-14H2,1H3,(H2,27,31)
InChIKeyWBDIATUOQRECMW-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.23
Rot. Bonds6

About 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 69098653) has the molecular formula C24H31FN4O4S and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID69098653
Molecular FormulaC24H31FN4O4S
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Name1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3(C(N)=O)C3(C#N)CC3)CC2)c(F)c1
InChIInChI=1S/C24H31FN4O4S/c1-2-34(32,33)17-6-7-20(19(25)15-17)28-11-13-29(14-12-28)21(30)18-5-3-4-8-24(18,22(27)31)23(16-26)9-10-23/h6-7,15,18H,2-5,8-14H2,1H3,(H2,27,31)
InChIKeyWBDIATUOQRECMW-UHFFFAOYSA-N
XLogP2.23
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.23
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-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70275923
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
US10899738, Cpd. No 335
CID 132104306
Cyclohexyl-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 5203427
N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
CID 68843914
1-(1-Cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 69098999
1-(1-Cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 69104257

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 69098653) is 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is CCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3(C(N)=O)C3(C#N)CC3)CC2)c(F)c1.
What is the InChIKey of 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is WBDIATUOQRECMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4S/c1-2-34(32,33)17-6-7-20(19(25)15-17)28-11-13-29(14-12-28)21(30)18-5-3-4-8-24(18,22(27)31)23(16-26)9-10-23/h6-7,15,18H,2-5,8-14H2,1H3,(H2,27,31).
What are the key properties of 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclopropyl)-2-[4-(4-ethylsulfonyl-2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69098653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).