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

C18H23ClF3N3O3 — CID 118395977

IUPAC1-[3-chloro-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(Cl)c2)CC1
InChIInChI=1S/C18H23ClF3N3O3/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
InChIKeyVPKMDSZIAXLIOM-NSHDSACASA-N
MW421.85 g/mol
LogP4.40
Rot. Bonds5

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

1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea (PubChem CID 118395977) has the molecular formula C18H23ClF3N3O3 and a molecular weight of 421.85 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea
PubChem CID118395977
Molecular FormulaC18H23ClF3N3O3
Molecular Weight421.85 g/mol
Exact Mass421.14
IUPAC Name1-[3-chloro-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(Cl)c2)CC1
InChIInChI=1S/C18H23ClF3N3O3/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
InChIKeyVPKMDSZIAXLIOM-NSHDSACASA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea with MolForge

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Related Compounds

1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
Metoxuron
CID 29863
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-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
1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118395965
1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
CID 118396003
1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
CID 118409146
1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-3-(1-propanoylpiperidin-4-yl)urea
CID 118409172

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea (CID 118395977) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-chloro-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(Cl)c2)CC1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
The InChIKey is VPKMDSZIAXLIOM-NSHDSACASA-N. The full InChI is InChI=1S/C18H23ClF3N3O3/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-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea has a molecular weight of 421.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea is sourced from PubChem (CID 118395977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).