1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea

C16H17F6N3O2 — CID 56971637

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C16H17F6N3O2/c17-15(18,19)9-13(26)25-7-5-12(6-8-25)24-14(27)23-11-3-1-10(2-4-11)16(20,21)22/h1-4,12H,5-9H2,(H2,23,24,27)
InChIKeySYHGCPWPGRJVAB-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.77
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea

1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea (PubChem CID 56971637) has the molecular formula C16H17F6N3O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea
PubChem CID56971637
Molecular FormulaC16H17F6N3O2
Molecular Weight397.32 g/mol
Exact Mass397.12
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C16H17F6N3O2/c17-15(18,19)9-13(26)25-7-5-12(6-8-25)24-14(27)23-11-3-1-10(2-4-11)16(20,21)22/h1-4,12H,5-9H2,(H2,23,24,27)
InChIKeySYHGCPWPGRJVAB-UHFFFAOYSA-N
XLogP3.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea (CID 56971637) is 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
The InChIKey is SYHGCPWPGRJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O2/c17-15(18,19)9-13(26)25-7-5-12(6-8-25)24-14(27)23-11-3-1-10(2-4-11)16(20,21)22/h1-4,12H,5-9H2,(H2,23,24,27).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea has a molecular weight of 397.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 56971637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).