N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide

C21H21F6N3O — CID 3810723

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H21F6N3O/c22-20(23,24)16-12-17(21(25,26)27)14-18(13-16)28-19(31)30-10-8-29(9-11-30)7-6-15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H,28,31)
InChIKeyRALFKIVGROQJHE-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.12
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide (PubChem CID 3810723) has the molecular formula C21H21F6N3O and a molecular weight of 445.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
PubChem CID3810723
Molecular FormulaC21H21F6N3O
Molecular Weight445.41 g/mol
Exact Mass445.16
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H21F6N3O/c22-20(23,24)16-12-17(21(25,26)27)14-18(13-16)28-19(31)30-10-8-29(9-11-30)7-6-15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H,28,31)
InChIKeyRALFKIVGROQJHE-UHFFFAOYSA-N
XLogP5.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336625
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide
CID 171093232
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
N-(3,4-dimethylphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110099
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
4-benzyl-N-[4-(2-morpholin-4-ylethyl)phenyl]piperazine-1-carboxamide
CID 60545892
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide (CID 3810723) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide?
The InChIKey is RALFKIVGROQJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O/c22-20(23,24)16-12-17(21(25,26)27)14-18(13-16)28-19(31)30-10-8-29(9-11-30)7-6-15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H,28,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide has a molecular weight of 445.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 3810723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).