1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde

C33H28F6N4O2 — CID 170106015

IUPAC1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)N1CCN(Cc2ccc(-c3cccc(C(F)(F)F)c3)cn2)CC1C=O
InChIInChI=1S/C33H28F6N4O2/c1-40-30-11-9-23(21-4-2-6-25(14-21)32(34,35)36)16-29(30)31(45)43-13-12-42(19-28(43)20-44)18-27-10-8-24(17-41-27)22-5-3-7-26(15-22)33(37,38)39/h2-11,14-17,20,28,40H,12-13,18-19H2,1H3
InChIKeyRPNXSEVMLYFOSS-UHFFFAOYSA-N
MW626.60 g/mol
LogP7.02
Rot. Bonds7

About 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde

1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde (PubChem CID 170106015) has the molecular formula C33H28F6N4O2 and a molecular weight of 626.60 g/mol. Its IUPAC name is 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde
PubChem CID170106015
Molecular FormulaC33H28F6N4O2
Molecular Weight626.60 g/mol
Exact Mass626.21
IUPAC Name1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)N1CCN(Cc2ccc(-c3cccc(C(F)(F)F)c3)cn2)CC1C=O
InChIInChI=1S/C33H28F6N4O2/c1-40-30-11-9-23(21-4-2-6-25(14-21)32(34,35)36)16-29(30)31(45)43-13-12-42(19-28(43)20-44)18-27-10-8-24(17-41-27)22-5-3-7-26(15-22)33(37,38)39/h2-11,14-17,20,28,40H,12-13,18-19H2,1H3
InChIKeyRPNXSEVMLYFOSS-UHFFFAOYSA-N
XLogP7.02
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
CID 170105292
9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133688
(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763427
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
1-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]butan-2-one
CID 163362316
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
N-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methyl]azetidine-3-carboxamide
CID 176930423
(2-methoxyphenyl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 141286639
6-oxa-2-azabicyclo[3.2.1]octan-2-yl-[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone
CID 166280582
(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 125012077
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde (CID 170106015) is 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde is CNc1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)N1CCN(Cc2ccc(-c3cccc(C(F)(F)F)c3)cn2)CC1C=O.
What is the InChIKey of 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde?
The InChIKey is RPNXSEVMLYFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6N4O2/c1-40-30-11-9-23(21-4-2-6-25(14-21)32(34,35)36)16-29(30)31(45)43-13-12-42(19-28(43)20-44)18-27-10-8-24(17-41-27)22-5-3-7-26(15-22)33(37,38)39/h2-11,14-17,20,28,40H,12-13,18-19H2,1H3.
What are the key properties of 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde?
1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde has a molecular weight of 626.60 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 170106015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).