[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate

C14H18F3N3O2 — CID 174951749

IUPAC[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
SMILESCN1CCN(Cc2ccc(OC(N)=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c1-19-4-6-20(7-5-19)9-10-2-3-11(22-13(18)21)8-12(10)14(15,16)17/h2-3,8H,4-7,9H2,1H3,(H2,18,21)
InChIKeyVJZVQBKUSMIXKB-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.91
Rot. Bonds3

About [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate

[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate (PubChem CID 174951749) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate.

Molecular Properties

Compound Name[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
PubChem CID174951749
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
SMILESCN1CCN(Cc2ccc(OC(N)=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c1-19-4-6-20(7-5-19)9-10-2-3-11(22-13(18)21)8-12(10)14(15,16)17/h2-3,8H,4-7,9H2,1H3,(H2,18,21)
InChIKeyVJZVQBKUSMIXKB-UHFFFAOYSA-N
XLogP1.91
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
1-[4-(aminomethyl)-3-(2-oxopropyl)phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 174838572
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate?
The IUPAC name of [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate (CID 174951749) is [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate.
What is the SMILES notation for [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate?
The canonical SMILES for [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate is CN1CCN(Cc2ccc(OC(N)=O)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate?
The InChIKey is VJZVQBKUSMIXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-19-4-6-20(7-5-19)9-10-2-3-11(22-13(18)21)8-12(10)14(15,16)17/h2-3,8H,4-7,9H2,1H3,(H2,18,21).
What are the key properties of [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate?
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate has a molecular weight of 317.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate is sourced from PubChem (CID 174951749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).