N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

C26H37FN4O4S — CID 68942389

IUPACN-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC[C@H](N3CCC(F)CC3)CC2(C)C)cc1
InChIInChI=1S/C26H37FN4O4S/c1-18-4-7-21(8-5-18)36(34,35)31-15-12-28-25(33)22(31)16-24(32)29-23-9-6-20(17-26(23,2)3)30-13-10-19(27)11-14-30/h4-5,7-8,12,15,19-20,22-23H,6,9-11,13-14,16-17H2,1-3H3,(H,28,33)(H,29,32)/t20-,22+,23+/m0/s1
InChIKeyMSMSLKZIRQSZTO-MDNUFGMLSA-N
MW520.67 g/mol
LogP2.84
Rot. Bonds6

About N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 68942389) has the molecular formula C26H37FN4O4S and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID68942389
Molecular FormulaC26H37FN4O4S
Molecular Weight520.67 g/mol
Exact Mass520.25
IUPAC NameN-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC[C@H](N3CCC(F)CC3)CC2(C)C)cc1
InChIInChI=1S/C26H37FN4O4S/c1-18-4-7-21(8-5-18)36(34,35)31-15-12-28-25(33)22(31)16-24(32)29-23-9-6-20(17-26(23,2)3)30-13-10-19(27)11-14-30/h4-5,7-8,12,15,19-20,22-23H,6,9-11,13-14,16-17H2,1-3H3,(H,28,33)(H,29,32)/t20-,22+,23+/m0/s1
InChIKeyMSMSLKZIRQSZTO-MDNUFGMLSA-N
XLogP2.84
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The IUPAC name of N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 68942389) is N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.
What is the SMILES notation for N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The canonical SMILES for N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC[C@H](N3CCC(F)CC3)CC2(C)C)cc1.
What is the InChIKey of N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is MSMSLKZIRQSZTO-MDNUFGMLSA-N. The full InChI is InChI=1S/C26H37FN4O4S/c1-18-4-7-21(8-5-18)36(34,35)31-15-12-28-25(33)22(31)16-24(32)29-23-9-6-20(17-26(23,2)3)30-13-10-19(27)11-14-30/h4-5,7-8,12,15,19-20,22-23H,6,9-11,13-14,16-17H2,1-3H3,(H,28,33)(H,29,32)/t20-,22+,23+/m0/s1.
What are the key properties of N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 520.67 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 68942389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).