1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea

C27H32F3N5O4 — CID 90156123

IUPAC1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea
SMILESCOCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCC3CCCNC3)nn2-c2ccccc2)c1
InChIInChI=1S/C27H32F3N5O4/c1-18-24(33-26(36)32-15-21-13-19(16-37-2)10-11-23(21)39-27(28,29)30)35(22-8-4-3-5-9-22)34-25(18)38-17-20-7-6-12-31-14-20/h3-5,8-11,13,20,31H,6-7,12,14-17H2,1-2H3,(H2,32,33,36)
InChIKeyVQBGLYGRQOPZKO-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.93
Rot. Bonds10

About 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea

1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea (PubChem CID 90156123) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea
PubChem CID90156123
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea
SMILESCOCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCC3CCCNC3)nn2-c2ccccc2)c1
InChIInChI=1S/C27H32F3N5O4/c1-18-24(33-26(36)32-15-21-13-19(16-37-2)10-11-23(21)39-27(28,29)30)35(22-8-4-3-5-9-22)34-25(18)38-17-20-7-6-12-31-14-20/h3-5,8-11,13,20,31H,6-7,12,14-17H2,1-2H3,(H2,32,33,36)
InChIKeyVQBGLYGRQOPZKO-UHFFFAOYSA-N
XLogP4.93
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
CID 90155861
1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 90156075
1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
CID 122530460
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
tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate
CID 90155834
carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea
CID 160659974
tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate
CID 90156039
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride
CID 74767535
1-[3-(2-hydroxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-methylphenyl]methyl]urea
CID 122547251
4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one
CID 137119544
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride
CID 74767444

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea?
The IUPAC name of 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea (CID 90156123) is 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea?
The canonical SMILES for 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea is COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCC3CCCNC3)nn2-c2ccccc2)c1.
What is the InChIKey of 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea?
The InChIKey is VQBGLYGRQOPZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-18-24(33-26(36)32-15-21-13-19(16-37-2)10-11-23(21)39-27(28,29)30)35(22-8-4-3-5-9-22)34-25(18)38-17-20-7-6-12-31-14-20/h3-5,8-11,13,20,31H,6-7,12,14-17H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea?
1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea has a molecular weight of 547.58 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea is sourced from PubChem (CID 90156123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).