1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C23H29FN4O4S — CID 69104257

IUPAC1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3(C(N)=O)C3(C#N)CC3)CC2)cc1F
InChIInChI=1S/C23H29FN4O4S/c1-33(31,32)19-6-5-16(14-18(19)24)27-10-12-28(13-11-27)20(29)17-4-2-3-7-23(17,21(26)30)22(15-25)8-9-22/h5-6,14,17H,2-4,7-13H2,1H3,(H2,26,30)
InChIKeyKPDHHNFCCWZFDV-UHFFFAOYSA-N
MW476.57 g/mol
LogP1.84
Rot. Bonds5

About 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 69104257) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID69104257
Molecular FormulaC23H29FN4O4S
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Name1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3(C(N)=O)C3(C#N)CC3)CC2)cc1F
InChIInChI=1S/C23H29FN4O4S/c1-33(31,32)19-6-5-16(14-18(19)24)27-10-12-28(13-11-27)20(29)17-4-2-3-7-23(17,21(26)30)22(15-25)8-9-22/h5-6,14,17H,2-4,7-13H2,1H3,(H2,26,30)
InChIKeyKPDHHNFCCWZFDV-UHFFFAOYSA-N
XLogP1.84
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.84
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
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one
CID 90654719
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-(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 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 69104257) is 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3(C(N)=O)C3(C#N)CC3)CC2)cc1F.
What is the InChIKey of 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is KPDHHNFCCWZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-33(31,32)19-6-5-16(14-18(19)24)27-10-12-28(13-11-27)20(29)17-4-2-3-7-23(17,21(26)30)22(15-25)8-9-22/h5-6,14,17H,2-4,7-13H2,1H3,(H2,26,30).
What are the key properties of 1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
1-(1-cyanocyclopropyl)-2-[4-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 1.84, 5 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-(3-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69104257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).