[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C28H37F3N6O — CID 66903895

IUPAC[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C28H37F3N6O/c29-28(30,31)24-12-4-3-11-23(24)26(38)37-18-8-10-22(20-37)36-17-7-9-21(19-36)33-27-32-14-13-25(34-27)35-15-5-1-2-6-16-35/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,32,33,34)
InChIKeyMRUFTKIEMBIYEU-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.06
Rot. Bonds5

About [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 66903895) has the molecular formula C28H37F3N6O and a molecular weight of 530.64 g/mol. Its IUPAC name is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID66903895
Molecular FormulaC28H37F3N6O
Molecular Weight530.64 g/mol
Exact Mass530.30
IUPAC Name[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C28H37F3N6O/c29-28(30,31)24-12-4-3-11-23(24)26(38)37-18-8-10-22(20-37)36-17-7-9-21(19-36)33-27-32-14-13-25(34-27)35-15-5-1-2-6-16-35/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,32,33,34)
InChIKeyMRUFTKIEMBIYEU-UHFFFAOYSA-N
XLogP5.06
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 66904286
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
CID 66904456
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 66903151
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 66903711
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 66904664
ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate
CID 66904322
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
CID 66903312

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 66903895) is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is MRUFTKIEMBIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O/c29-28(30,31)24-12-4-3-11-23(24)26(38)37-18-8-10-22(20-37)36-17-7-9-21(19-36)33-27-32-14-13-25(34-27)35-15-5-1-2-6-16-35/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,32,33,34).
What are the key properties of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 530.64 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 66903895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).