N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide

C26H39F3N4O2 — CID 155569586

IUPACN-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide
SMILESCC(C)N1CCCN(CC(=O)Nc2ccc(OC3CCN(C4CCC4)CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H39F3N4O2/c1-19(2)32-12-4-11-31(15-16-32)18-25(34)30-24-8-7-22(17-23(24)26(27,28)29)35-21-9-13-33(14-10-21)20-5-3-6-20/h7-8,17,19-21H,3-6,9-16,18H2,1-2H3,(H,30,34)
InChIKeyCDBBTVHHUSLXBU-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.46
Rot. Bonds7

About N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide

N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide (PubChem CID 155569586) has the molecular formula C26H39F3N4O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide
PubChem CID155569586
Molecular FormulaC26H39F3N4O2
Molecular Weight496.62 g/mol
Exact Mass496.30
IUPAC NameN-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide
SMILESCC(C)N1CCCN(CC(=O)Nc2ccc(OC3CCN(C4CCC4)CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H39F3N4O2/c1-19(2)32-12-4-11-31(15-16-32)18-25(34)30-24-8-7-22(17-23(24)26(27,28)29)35-21-9-13-33(14-10-21)20-5-3-6-20/h7-8,17,19-21H,3-6,9-16,18H2,1-2H3,(H,30,34)
InChIKeyCDBBTVHHUSLXBU-UHFFFAOYSA-N
XLogP4.46
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide (CID 155569586) is N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide is CC(C)N1CCCN(CC(=O)Nc2ccc(OC3CCN(C4CCC4)CC3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide?
The InChIKey is CDBBTVHHUSLXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N4O2/c1-19(2)32-12-4-11-31(15-16-32)18-25(34)30-24-8-7-22(17-23(24)26(27,28)29)35-21-9-13-33(14-10-21)20-5-3-6-20/h7-8,17,19-21H,3-6,9-16,18H2,1-2H3,(H,30,34).
What are the key properties of N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide?
N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide has a molecular weight of 496.62 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-(trifluoromethyl)phenyl]-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 155569586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).