1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea

C16H20F4N2O2 — CID 129398291

IUPAC1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea
SMILESO=C(N[C@H]1CCCOCC1)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C16H20F4N2O2/c17-12-5-3-11(4-6-12)14(10-16(18,19)20)22-15(23)21-13-2-1-8-24-9-7-13/h3-6,13-14H,1-2,7-10H2,(H2,21,22,23)/t13-,14-/m0/s1
InChIKeyFNHFTCVCIYQEMG-KBPBESRZSA-N
MW348.34 g/mol
LogP3.69
Rot. Bonds4

About 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea

1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea (PubChem CID 129398291) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea.

Molecular Properties

Compound Name1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea
PubChem CID129398291
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Name1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea
SMILESO=C(N[C@H]1CCCOCC1)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C16H20F4N2O2/c17-12-5-3-11(4-6-12)14(10-16(18,19)20)22-15(23)21-13-2-1-8-24-9-7-13/h3-6,13-14H,1-2,7-10H2,(H2,21,22,23)/t13-,14-/m0/s1
InChIKeyFNHFTCVCIYQEMG-KBPBESRZSA-N
XLogP3.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea?
The IUPAC name of 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea (CID 129398291) is 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea.
What is the SMILES notation for 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea?
The canonical SMILES for 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea is O=C(N[C@H]1CCCOCC1)N[C@@H](CC(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea?
The InChIKey is FNHFTCVCIYQEMG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20F4N2O2/c17-12-5-3-11(4-6-12)14(10-16(18,19)20)22-15(23)21-13-2-1-8-24-9-7-13/h3-6,13-14H,1-2,7-10H2,(H2,21,22,23)/t13-,14-/m0/s1.
What are the key properties of 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea?
1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea has a molecular weight of 348.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-oxepan-4-yl]-3-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]urea is sourced from PubChem (CID 129398291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).