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

C18H23F4N3O4 — CID 165412124

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea
SMILESCC(O)[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H23F4N3O4/c1-10(11(2)26)16(27)25-7-5-12(6-8-25)23-17(28)24-13-3-4-15(14(19)9-13)29-18(20,21)22/h3-4,9-12,26H,5-8H2,1-2H3,(H2,23,24,28)/t10-,11?/m0/s1
InChIKeyRGJVNJOEPIZPNR-VUWPPUDQSA-N
MW421.39 g/mol
LogP2.85
Rot. Bonds5

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

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea (PubChem CID 165412124) has the molecular formula C18H23F4N3O4 and a molecular weight of 421.39 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea
PubChem CID165412124
Molecular FormulaC18H23F4N3O4
Molecular Weight421.39 g/mol
Exact Mass421.16
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea
SMILESCC(O)[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H23F4N3O4/c1-10(11(2)26)16(27)25-7-5-12(6-8-25)23-17(28)24-13-3-4-15(14(19)9-13)29-18(20,21)22/h3-4,9-12,26H,5-8H2,1-2H3,(H2,23,24,28)/t10-,11?/m0/s1
InChIKeyRGJVNJOEPIZPNR-VUWPPUDQSA-N
XLogP2.85
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
CID 144935184
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
methyl 4-[(3-fluoro-4-methylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 86842324
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
CID 176900399
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 154114146
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 69227173
1-(4-ethoxy-3-fluorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 110900571
1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
CID 176900357
1-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118395974

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea (CID 165412124) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea is CC(O)[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)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea?
The InChIKey is RGJVNJOEPIZPNR-VUWPPUDQSA-N. The full InChI is InChI=1S/C18H23F4N3O4/c1-10(11(2)26)16(27)25-7-5-12(6-8-25)23-17(28)24-13-3-4-15(14(19)9-13)29-18(20,21)22/h3-4,9-12,26H,5-8H2,1-2H3,(H2,23,24,28)/t10-,11?/m0/s1.
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea has a molecular weight of 421.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 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-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea is sourced from PubChem (CID 165412124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).