N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide

C22H29F3N4O — CID 70683580

IUPACN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H29F3N4O/c1-16(30)27-20-4-2-17(3-5-20)6-7-28-8-10-29(11-9-28)21-13-18(15-26)12-19(14-21)22(23,24)25/h12-14,17,20H,2-11H2,1H3,(H,27,30)
InChIKeyIRUJTELKGAIRCF-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.78
Rot. Bonds5

About N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide

N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 70683580) has the molecular formula C22H29F3N4O and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
PubChem CID70683580
Molecular FormulaC22H29F3N4O
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC NameN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H29F3N4O/c1-16(30)27-20-4-2-17(3-5-20)6-7-28-8-10-29(11-9-28)21-13-18(15-26)12-19(14-21)22(23,24)25/h12-14,17,20H,2-11H2,1H3,(H,27,30)
InChIKeyIRUJTELKGAIRCF-UHFFFAOYSA-N
XLogP3.78
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 11656060
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
(2S,4S)-1-(2-(1-(4-cyano-3,5-difluorophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10296151
N-(cyanomethyl)-4-methyl-2-{3-[3-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 11760958
N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 70692034
[4-[2-[4-[3-Cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
CID 118714496
2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 118714497
1-[3-Cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine
CID 118714498
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide
CID 155554760
(2S)-N-(cyanomethyl)-4-methyl-2-{[4'-(1-piperazinyl)[1,1'-biphenyl]-4-yl]amino}pentanamide
CID 10111943

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 70683580) is N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is IRUJTELKGAIRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O/c1-16(30)27-20-4-2-17(3-5-20)6-7-28-8-10-29(11-9-28)21-13-18(15-26)12-19(14-21)22(23,24)25/h12-14,17,20H,2-11H2,1H3,(H,27,30).
What are the key properties of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 70683580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).