[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride

C20H23ClF3N3O2 — CID 174521766

IUPAC[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
SMILESCN1CCN(Cc2ccc(-c3ccccc3OC(N)=O)cc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C20H22F3N3O2.ClH/c1-25-8-10-26(11-9-25)13-15-7-6-14(12-17(15)20(21,22)23)16-4-2-3-5-18(16)28-19(24)27;/h2-7,12H,8-11,13H2,1H3,(H2,24,27);1H
InChIKeyFBLIIEVUMJNPQL-UHFFFAOYSA-N
MW429.87 g/mol
LogP4.00
Rot. Bonds4

About [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride

[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride (PubChem CID 174521766) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride.

Molecular Properties

Compound Name[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
PubChem CID174521766
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC Name[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
SMILESCN1CCN(Cc2ccc(-c3ccccc3OC(N)=O)cc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C20H22F3N3O2.ClH/c1-25-8-10-26(11-9-25)13-15-7-6-14(12-17(15)20(21,22)23)16-4-2-3-5-18(16)28-19(24)27;/h2-7,12H,8-11,13H2,1H3,(H2,24,27);1H
InChIKeyFBLIIEVUMJNPQL-UHFFFAOYSA-N
XLogP4.00
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
2-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 118803810
1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 126675733
1-[5-[4-(6-amino-3-pyridinyl)phenyl]-1H-pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386652
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
1-[4-(aminomethyl)-3-(2-oxopropyl)phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 174838572
1-methyl-4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine
CID 56713052
1-(5-imidazo[1,2-a]pyridin-8-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130395162
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 121245273

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride?
The IUPAC name of [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride (CID 174521766) is [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride.
What is the SMILES notation for [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride?
The canonical SMILES for [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride is CN1CCN(Cc2ccc(-c3ccccc3OC(N)=O)cc2C(F)(F)F)CC1.Cl.
What is the InChIKey of [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride?
The InChIKey is FBLIIEVUMJNPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.ClH/c1-25-8-10-26(11-9-25)13-15-7-6-14(12-17(15)20(21,22)23)16-4-2-3-5-18(16)28-19(24)27;/h2-7,12H,8-11,13H2,1H3,(H2,24,27);1H.
What are the key properties of [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride?
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride has a molecular weight of 429.87 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride is sourced from PubChem (CID 174521766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).