2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide

C25H27F3N6O — CID 158176667

IUPAC2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide
SMILESNC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O/c26-25(27,28)20-14-32-24(11-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-22(20)6-5-21-19(12-23(29)35)13-31-15-33-21/h1-4,13-15,18,30H,5-12H2,(H2,29,35)
InChIKeyMFXIFQBDALJBIY-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.16
Rot. Bonds8

About 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide

2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide (PubChem CID 158176667) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide
PubChem CID158176667
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide
SMILESNC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O/c26-25(27,28)20-14-32-24(11-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-22(20)6-5-21-19(12-23(29)35)13-31-15-33-21/h1-4,13-15,18,30H,5-12H2,(H2,29,35)
InChIKeyMFXIFQBDALJBIY-UHFFFAOYSA-N
XLogP3.16
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
(1S,2S,3S)-1-fluoro-N-hydroxy-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxamide
CID 72948224
2-(2-fluorophenyl)-N-hydroxy-2-[4-(2-methylpyrimidin-5-yl)phenyl]acetamide
CID 86302836
US10251893, Cpd 51
CID 46926891
2-(4-(2-methylpyridin-4-yl)phenyl)-N-(5-phenylpyridin-2-yl)acetamide
CID 46927726
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
N-(4-methylpyrimidin-2-yl)-3,3-diphenylpropanamide
CID 839083
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide?
The IUPAC name of 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide (CID 158176667) is 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide?
The canonical SMILES for 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide is NC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide?
The InChIKey is MFXIFQBDALJBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c26-25(27,28)20-14-32-24(11-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-22(20)6-5-21-19(12-23(29)35)13-31-15-33-21/h1-4,13-15,18,30H,5-12H2,(H2,29,35).
What are the key properties of 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide?
2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide has a molecular weight of 484.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 158176667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).