N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide

C27H33F3N4O4S — CID 87953227

IUPACN-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
SMILESCC(C)CC(O[C@H](c1ccc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C27H33F3N4O4S/c1-19(2)18-24(26(35)32-13-12-31)38-25(27(28,29)30)22-6-4-20(5-7-22)21-8-10-23(11-9-21)33-14-16-34(17-15-33)39(3,36)37/h4-11,19,24-25H,13-18H2,1-3H3,(H,32,35)/t24?,25-/m1/s1
InChIKeyYPUWVKDLDDYKFL-WUBHUQEYSA-N
MW566.65 g/mol
LogP4.11
Rot. Bonds10

About N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide

N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide (PubChem CID 87953227) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
PubChem CID87953227
Molecular FormulaC27H33F3N4O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC NameN-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
SMILESCC(C)CC(O[C@H](c1ccc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C27H33F3N4O4S/c1-19(2)18-24(26(35)32-13-12-31)38-25(27(28,29)30)22-6-4-20(5-7-22)21-8-10-23(11-9-21)33-14-16-34(17-15-33)39(3,36)37/h4-11,19,24-25H,13-18H2,1-3H3,(H,32,35)/t24?,25-/m1/s1
InChIKeyYPUWVKDLDDYKFL-WUBHUQEYSA-N
XLogP4.11
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 10095299
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 87951733
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 87715449
2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 87715750
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 90947766

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide (CID 87953227) is N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide is CC(C)CC(O[C@H](c1ccc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide?
The InChIKey is YPUWVKDLDDYKFL-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-19(2)18-24(26(35)32-13-12-31)38-25(27(28,29)30)22-6-4-20(5-7-22)21-8-10-23(11-9-21)33-14-16-34(17-15-33)39(3,36)37/h4-11,19,24-25H,13-18H2,1-3H3,(H,32,35)/t24?,25-/m1/s1.
What are the key properties of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide?
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide has a molecular weight of 566.65 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide is sourced from PubChem (CID 87953227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).