1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea

C18H23F4N3O3 — CID 91933845

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea
SMILESCC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
InChIKeyLHRXHTKENPCGSZ-NSHDSACASA-N
MW405.39 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea (PubChem CID 91933845) has the molecular formula C18H23F4N3O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea
PubChem CID91933845
Molecular FormulaC18H23F4N3O3
Molecular Weight405.39 g/mol
Exact Mass405.17
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea
SMILESCC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
InChIKeyLHRXHTKENPCGSZ-NSHDSACASA-N
XLogP3.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.88
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-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea (CID 91933845) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea is CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
The InChIKey is LHRXHTKENPCGSZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1.
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea has a molecular weight of 405.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea is sourced from PubChem (CID 91933845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).