(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate

C21H21F6N3O2 — CID 87612371

IUPAC(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)ON1CCNCC1c1ccccc1
InChIInChI=1S/C21H21F6N3O2/c1-29(13-14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)19(31)32-30-8-7-28-12-18(30)15-5-3-2-4-6-15/h2-6,9-11,18,28H,7-8,12-13H2,1H3
InChIKeyYRYDDUKCIRWUCW-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.85
Rot. Bonds4

About (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate

(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 87612371) has the molecular formula C21H21F6N3O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
PubChem CID87612371
Molecular FormulaC21H21F6N3O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)ON1CCNCC1c1ccccc1
InChIInChI=1S/C21H21F6N3O2/c1-29(13-14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)19(31)32-30-8-7-28-12-18(30)15-5-3-2-4-6-15/h2-6,9-11,18,28H,7-8,12-13H2,1H3
InChIKeyYRYDDUKCIRWUCW-UHFFFAOYSA-N
XLogP4.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenyl-1-(piperidine-4-carbonyl)piperidine-4-carboxamide
CID 87728828
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 87762016
[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid
CID 158867993
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 87734830
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide
CID 87762575
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine
CID 159912545
(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87619247
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411
(2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 146484498
N-methyl-4-[(3S)-piperidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 97202795
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
N-benzyl-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825254

Frequently Asked Questions

What is the IUPAC name of (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate (CID 87612371) is (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)ON1CCNCC1c1ccccc1.
What is the InChIKey of (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is YRYDDUKCIRWUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O2/c1-29(13-14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)19(31)32-30-8-7-28-12-18(30)15-5-3-2-4-6-15/h2-6,9-11,18,28H,7-8,12-13H2,1H3.
What are the key properties of (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 461.41 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 87612371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).