1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone

C30H29F3N6O2 — CID 119099005

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4)CC3)nc2)c1
InChIInChI=1S/C30H29F3N6O2/c1-20-15-25(37-28(16-20)38-27-17-22(9-12-34-27)30(31,32)33)21-7-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)19-41-24-5-3-2-4-6-24/h2-9,12,15-18,23H,10-11,13-14,19H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyWBCRUTDDVIHOEG-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.09
Rot. Bonds8

About 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 119099005) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone
PubChem CID119099005
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4)CC3)nc2)c1
InChIInChI=1S/C30H29F3N6O2/c1-20-15-25(37-28(16-20)38-27-17-22(9-12-34-27)30(31,32)33)21-7-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)19-41-24-5-3-2-4-6-24/h2-9,12,15-18,23H,10-11,13-14,19H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyWBCRUTDDVIHOEG-UHFFFAOYSA-N
XLogP6.09
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521022
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521024
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521020
6-({[5-({[2-(3-Fluorophenyl)ethyl]amino}methyl)pyridin-3-Yl]oxy}methyl)-4-Methylpyridin-2-Amine
CID 71627414
6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 10023176
6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 10256734
4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45269493
2-[4-(2-methyl-4-pyridinyl)phenoxy]-N-(5-pyrazin-2-yl-2-pyridinyl)propanamide
CID 122192868
6-[[[1-[2-[6-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 118736051
6-[[[1-[2-[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 118736052
1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[6-(trifluoromethyl)-2-[4-tritio-4-(tritiomethyl)piperidin-1-yl]-3-pyridinyl]methyl]urea
CID 137648895
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
CID 137654340

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone (CID 119099005) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is WBCRUTDDVIHOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-20-15-25(37-28(16-20)38-27-17-22(9-12-34-27)30(31,32)33)21-7-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)19-41-24-5-3-2-4-6-24/h2-9,12,15-18,23H,10-11,13-14,19H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 562.60 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 119099005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).