N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide

C36H33F3N4O — CID 154074508

IUPACN-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2NCc2ccc3ccccc3c2)CCN1
InChIInChI=1S/C36H33F3N4O/c37-36(38,39)31-15-12-28(13-16-31)30-14-17-34(32(21-30)41-23-26-10-11-27-8-4-5-9-29(27)20-26)43-19-18-40-33(24-43)35(44)42-22-25-6-2-1-3-7-25/h1-17,20-21,33,40-41H,18-19,22-24H2,(H,42,44)
InChIKeyJMAGLVSRGPPMOV-UHFFFAOYSA-N
MW594.68 g/mol
LogP7.23
Rot. Bonds8

About N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide

N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide (PubChem CID 154074508) has the molecular formula C36H33F3N4O and a molecular weight of 594.68 g/mol. Its IUPAC name is N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide
PubChem CID154074508
Molecular FormulaC36H33F3N4O
Molecular Weight594.68 g/mol
Exact Mass594.26
IUPAC NameN-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2NCc2ccc3ccccc3c2)CCN1
InChIInChI=1S/C36H33F3N4O/c37-36(38,39)31-15-12-28(13-16-31)30-14-17-34(32(21-30)41-23-26-10-11-27-8-4-5-9-29(27)20-26)43-19-18-40-33(24-43)35(44)42-22-25-6-2-1-3-7-25/h1-17,20-21,33,40-41H,18-19,22-24H2,(H,42,44)
InChIKeyJMAGLVSRGPPMOV-UHFFFAOYSA-N
XLogP7.23
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(2-methylphenyl)piperazine-2-carboxamide
CID 67690195
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56883812
N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 165406877
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
(2S,4R)-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 170699848
(2S)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119679731
N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 64562207
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 66832445
N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119677904
N-[[3-[2-(4-methylphenoxy)-5-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 123919664

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide (CID 154074508) is N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide is O=C(NCc1ccccc1)C1CN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2NCc2ccc3ccccc3c2)CCN1.
What is the InChIKey of N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide?
The InChIKey is JMAGLVSRGPPMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N4O/c37-36(38,39)31-15-12-28(13-16-31)30-14-17-34(32(21-30)41-23-26-10-11-27-8-4-5-9-29(27)20-26)43-19-18-40-33(24-43)35(44)42-22-25-6-2-1-3-7-25/h1-17,20-21,33,40-41H,18-19,22-24H2,(H,42,44).
What are the key properties of N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide?
N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide has a molecular weight of 594.68 g/mol, XLogP of 7.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(naphthalen-2-ylmethylamino)-4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 154074508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).