1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea

C13H18F3N5O2 — CID 124888833

IUPAC1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc([C@@H](NC(=O)N[C@H]2CCCCNC2=O)C(F)(F)F)cn1
InChIInChI=1S/C13H18F3N5O2/c1-21-7-8(6-18-21)10(13(14,15)16)20-12(23)19-9-4-2-3-5-17-11(9)22/h6-7,9-10H,2-5H2,1H3,(H,17,22)(H2,19,20,23)/t9-,10+/m0/s1
InChIKeyZCVRFDGQHMWMCQ-VHSXEESVSA-N
MW333.31 g/mol
LogP0.99
Rot. Bonds3

About 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 124888833) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID124888833
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc([C@@H](NC(=O)N[C@H]2CCCCNC2=O)C(F)(F)F)cn1
InChIInChI=1S/C13H18F3N5O2/c1-21-7-8(6-18-21)10(13(14,15)16)20-12(23)19-9-4-2-3-5-17-11(9)22/h6-7,9-10H,2-5H2,1H3,(H,17,22)(H2,19,20,23)/t9-,10+/m0/s1
InChIKeyZCVRFDGQHMWMCQ-VHSXEESVSA-N
XLogP0.99
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 124888833) is 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea is Cn1cc([C@@H](NC(=O)N[C@H]2CCCCNC2=O)C(F)(F)F)cn1.
What is the InChIKey of 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is ZCVRFDGQHMWMCQ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-21-7-8(6-18-21)10(13(14,15)16)20-12(23)19-9-4-2-3-5-17-11(9)22/h6-7,9-10H,2-5H2,1H3,(H,17,22)(H2,19,20,23)/t9-,10+/m0/s1.
What are the key properties of 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 333.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 124888833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).