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

C18H21F4N3O4 — CID 118395986

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
InChIInChI=1S/C18H21F4N3O4/c19-14-9-13(1-2-15(14)29-18(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
InChIKeyIBUSAMQQDAHRGB-LLVKDONJSA-N
MW419.38 g/mol
LogP2.87
Rot. Bonds4

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

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea (PubChem CID 118395986) has the molecular formula C18H21F4N3O4 and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea
PubChem CID118395986
Molecular FormulaC18H21F4N3O4
Molecular Weight419.38 g/mol
Exact Mass419.15
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
InChIInChI=1S/C18H21F4N3O4/c19-14-9-13(1-2-15(14)29-18(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
InChIKeyIBUSAMQQDAHRGB-LLVKDONJSA-N
XLogP2.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea with MolForge

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Related Compounds

1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
EC-5026
CID 91933845
3-(1-Acetylpiperidin-4-yl)-1-[4-(trifluoromethoxy)phenyl]urea
CID 25093352
1-(1-(Cyclopropanecarbonyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 45888834
1-(1-(Trifluoroacetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780367
1-[1-(Furan-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696183
8-(2-ethylbutanoyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 71566538
1-(1-Isobutyrylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 71678005
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71679327
1-(1-(2-Methylbutanoyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 71680197
8-(cyclohexanecarbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72374647
N-[4-(trifluoromethoxy)phenyl]-8-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72374649

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea (CID 118395986) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
The InChIKey is IBUSAMQQDAHRGB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F4N3O4/c19-14-9-13(1-2-15(14)29-18(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-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea has a molecular weight of 419.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 118395986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).