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

C26H29F4N5O4 — CID 90155950

IUPAC1-[3-[(3R,4R)-3-fluoropiperidin-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]3CCNC[C@H]3F)nn2-c2ccccc2)c1
InChIInChI=1S/C26H29F4N5O4/c1-16-23(33-25(36)32-13-18-12-17(15-37-2)8-9-21(18)39-26(28,29)30)35(19-6-4-3-5-7-19)34-24(16)38-22-10-11-31-14-20(22)27/h3-9,12,20,22,31H,10-11,13-15H2,1-2H3,(H2,32,33,36)/t20-,22-/m1/s1
InChIKeyXSHNILKQRPGVMO-IFMALSPDSA-N
MW551.54 g/mol
LogP4.63
Rot. Bonds9

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

1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 90155950) has the molecular formula C26H29F4N5O4 and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID90155950
Molecular FormulaC26H29F4N5O4
Molecular Weight551.54 g/mol
Exact Mass551.22
IUPAC Name1-[3-[(3R,4R)-3-fluoropiperidin-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]3CCNC[C@H]3F)nn2-c2ccccc2)c1
InChIInChI=1S/C26H29F4N5O4/c1-16-23(33-25(36)32-13-18-12-17(15-37-2)8-9-21(18)39-26(28,29)30)35(19-6-4-3-5-7-19)34-24(16)38-22-10-11-31-14-20(22)27/h3-9,12,20,22,31H,10-11,13-15H2,1-2H3,(H2,32,33,36)/t20-,22-/m1/s1
InChIKeyXSHNILKQRPGVMO-IFMALSPDSA-N
XLogP4.63
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (CID 90155950) is 1-[3-[(3R,4R)-3-fluoropiperidin-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-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[3-[(3R,4R)-3-fluoropiperidin-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]3CCNC[C@H]3F)nn2-c2ccccc2)c1.
What is the InChIKey of 1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is XSHNILKQRPGVMO-IFMALSPDSA-N. The full InChI is InChI=1S/C26H29F4N5O4/c1-16-23(33-25(36)32-13-18-12-17(15-37-2)8-9-21(18)39-26(28,29)30)35(19-6-4-3-5-7-19)34-24(16)38-22-10-11-31-14-20(22)27/h3-9,12,20,22,31H,10-11,13-15H2,1-2H3,(H2,32,33,36)/t20-,22-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?
1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 551.54 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 90155950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).