1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea

C18H21F4N3O3 — CID 118395988

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
InChIInChI=1S/C18H21F4N3O3/c19-15-9-13(1-2-14(15)18(20,21)22)24-17(27)23-12-3-6-25(7-4-12)16(26)11-5-8-28-10-11/h1-2,9,11-12H,3-8,10H2,(H2,23,24,27)/t11-/m1/s1
InChIKeyZUWZREBWJHJAFL-LLVKDONJSA-N
MW403.38 g/mol
LogP2.99
Rot. Bonds3

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea

1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea (PubChem CID 118395988) has the molecular formula C18H21F4N3O3 and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea
PubChem CID118395988
Molecular FormulaC18H21F4N3O3
Molecular Weight403.38 g/mol
Exact Mass403.15
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
InChIInChI=1S/C18H21F4N3O3/c19-15-9-13(1-2-14(15)18(20,21)22)24-17(27)23-12-3-6-25(7-4-12)16(26)11-5-8-28-10-11/h1-2,9,11-12H,3-8,10H2,(H2,23,24,27)/t11-/m1/s1
InChIKeyZUWZREBWJHJAFL-LLVKDONJSA-N
XLogP2.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea (CID 118395988) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea is O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
The InChIKey is ZUWZREBWJHJAFL-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F4N3O3/c19-15-9-13(1-2-14(15)18(20,21)22)24-17(27)23-12-3-6-25(7-4-12)16(26)11-5-8-28-10-11/h1-2,9,11-12H,3-8,10H2,(H2,23,24,27)/t11-/m1/s1.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea has a molecular weight of 403.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 118395988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).