1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea

C27H31F4N5O4 — CID 90165393

IUPAC1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(O[C@@H]3CCN(C)C[C@@H]3F)nn2-c2ccccc2)c1
InChIInChI=1S/C27H31F4N5O4/c1-17-24(33-26(37)32-14-19-13-18(16-38-3)9-10-22(19)40-27(29,30)31)36(20-7-5-4-6-8-20)34-25(17)39-23-11-12-35(2)15-21(23)28/h4-10,13,21,23H,11-12,14-16H2,1-3H3,(H2,32,33,37)/t21-,23+/m0/s1
InChIKeyLYJDPBSQJCNGIM-JTHBVZDNSA-N
MW565.57 g/mol
LogP4.97
Rot. Bonds9

About 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea

1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 90165393) has the molecular formula C27H31F4N5O4 and a molecular weight of 565.57 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID90165393
Molecular FormulaC27H31F4N5O4
Molecular Weight565.57 g/mol
Exact Mass565.23
IUPAC Name1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(O[C@@H]3CCN(C)C[C@@H]3F)nn2-c2ccccc2)c1
InChIInChI=1S/C27H31F4N5O4/c1-17-24(33-26(37)32-14-19-13-18(16-38-3)9-10-22(19)40-27(29,30)31)36(20-7-5-4-6-8-20)34-25(17)39-23-11-12-35(2)15-21(23)28/h4-10,13,21,23H,11-12,14-16H2,1-3H3,(H2,32,33,37)/t21-,23+/m0/s1
InChIKeyLYJDPBSQJCNGIM-JTHBVZDNSA-N
XLogP4.97
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (CID 90165393) is 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea is COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(O[C@@H]3CCN(C)C[C@@H]3F)nn2-c2ccccc2)c1.
What is the InChIKey of 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is LYJDPBSQJCNGIM-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H31F4N5O4/c1-17-24(33-26(37)32-14-19-13-18(16-38-3)9-10-22(19)40-27(29,30)31)36(20-7-5-4-6-8-20)34-25(17)39-23-11-12-35(2)15-21(23)28/h4-10,13,21,23H,11-12,14-16H2,1-3H3,(H2,32,33,37)/t21-,23+/m0/s1.
What are the key properties of 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 565.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 90165393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).