2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

C35H34F4N6O2 — CID 58428610

IUPAC2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1cnc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C35H34F4N6O2/c36-29-9-5-4-8-27(29)21-32(47)44-18-16-43(17-19-44)31-11-10-24(22-40-31)20-30(46)28-23-41-34(42-33(28)35(37,38)39)45-14-12-26(13-15-45)25-6-2-1-3-7-25/h1-11,22-23,26H,12-21H2
InChIKeyXZZQHSFNVGGULN-UHFFFAOYSA-N
MW646.69 g/mol
LogP5.73
Rot. Bonds8

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 58428610) has the molecular formula C35H34F4N6O2 and a molecular weight of 646.69 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID58428610
Molecular FormulaC35H34F4N6O2
Molecular Weight646.69 g/mol
Exact Mass646.27
IUPAC Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1cnc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C35H34F4N6O2/c36-29-9-5-4-8-27(29)21-32(47)44-18-16-43(17-19-44)31-11-10-24(22-40-31)20-30(46)28-23-41-34(42-33(28)35(37,38)39)45-14-12-26(13-15-45)25-6-2-1-3-7-25/h1-11,22-23,26H,12-21H2
InChIKeyXZZQHSFNVGGULN-UHFFFAOYSA-N
XLogP5.73
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

PK-Thpp
CID 53464059
3-amino-N-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187352
3-amino-N-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]pyridin-3-yl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187418
1-Butyl-9-(1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl)-3-(4-fluorobenzyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 25230773
[4,6-dimethyl-2-(4-pyridyl)pyrimidin-5-yl]-[4-methyl-4-[4-(N-phenylanilino)-1-piperidyl]-1-piperidyl]methanone
CID 3008932
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidine-5-carboxamide
CID 9850565
CID 10129430
CID 10129430
CID 44536150
CID 44536150
CID 44536169
CID 44536169
3-amino-N-[4-(2,6-diaminopyrimidin-4-yl)-3-pyridinyl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 68161865
3-amino-N-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68162522
[3-[2-Methyl-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342000

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 58428610) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1cnc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is XZZQHSFNVGGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N6O2/c36-29-9-5-4-8-27(29)21-32(47)44-18-16-43(17-19-44)31-11-10-24(22-40-31)20-30(46)28-23-41-34(42-33(28)35(37,38)39)45-14-12-26(13-15-45)25-6-2-1-3-7-25/h1-11,22-23,26H,12-21H2.
What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 646.69 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58428610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).