1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

C14H24F3N3O2 — CID 75498616

IUPAC1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(NC(=O)NC1CCCCNC1=O)C(F)(F)F
InChIInChI=1S/C14H24F3N3O2/c1-13(2,3)8-10(14(15,16)17)20-12(22)19-9-6-4-5-7-18-11(9)21/h9-10H,4-8H2,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyMQYJUSGZYXBFHY-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.32
Rot. Bonds3

About 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (PubChem CID 75498616) has the molecular formula C14H24F3N3O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
PubChem CID75498616
Molecular FormulaC14H24F3N3O2
Molecular Weight323.36 g/mol
Exact Mass323.18
IUPAC Name1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(NC(=O)NC1CCCCNC1=O)C(F)(F)F
InChIInChI=1S/C14H24F3N3O2/c1-13(2,3)8-10(14(15,16)17)20-12(22)19-9-6-4-5-7-18-11(9)21/h9-10H,4-8H2,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyMQYJUSGZYXBFHY-UHFFFAOYSA-N
XLogP2.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The IUPAC name of 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (CID 75498616) is 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The canonical SMILES for 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is CC(C)(C)CC(NC(=O)NC1CCCCNC1=O)C(F)(F)F.
What is the InChIKey of 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The InChIKey is MQYJUSGZYXBFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O2/c1-13(2,3)8-10(14(15,16)17)20-12(22)19-9-6-4-5-7-18-11(9)21/h9-10H,4-8H2,1-3H3,(H,18,21)(H2,19,20,22).
What are the key properties of 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea has a molecular weight of 323.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is sourced from PubChem (CID 75498616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).