N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

C21H21F6N3O2 — CID 3830556

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C)cc1
InChIInChI=1S/C21H21F6N3O2/c1-13-12-29(7-8-30(13)17-3-5-18(32-2)6-4-17)19(31)28-16-10-14(20(22,23)24)9-15(11-16)21(25,26)27/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,28,31)
InChIKeySRIYOPUBGTWTEX-UHFFFAOYSA-N
MW461.41 g/mol
LogP5.48
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 3830556) has the molecular formula C21H21F6N3O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID3830556
Molecular FormulaC21H21F6N3O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C)cc1
InChIInChI=1S/C21H21F6N3O2/c1-13-12-29(7-8-30(13)17-3-5-18(32-2)6-4-17)19(31)28-16-10-14(20(22,23)24)9-15(11-16)21(25,26)27/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,28,31)
InChIKeySRIYOPUBGTWTEX-UHFFFAOYSA-N
XLogP5.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 3786041
N-(2,4-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 23987261
4-(4-methoxyphenyl)-3-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 5005350
N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2957595
(3R)-N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2211440
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 97244489

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (CID 3830556) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is SRIYOPUBGTWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O2/c1-13-12-29(7-8-30(13)17-3-5-18(32-2)6-4-17)19(31)28-16-10-14(20(22,23)24)9-15(11-16)21(25,26)27/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,28,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 461.41 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 3830556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).