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

C25H28F3N5O3 — CID 90156075

IUPAC1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1c(OCC2CCNCC2)nn(-c2ccccc2)c1NC(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C25H28F3N5O3/c1-17-22(31-24(34)30-15-19-7-5-6-10-21(19)36-25(26,27)28)33(20-8-3-2-4-9-20)32-23(17)35-16-18-11-13-29-14-12-18/h2-10,18,29H,11-16H2,1H3,(H2,30,31,34)
InChIKeyOWJSEOMBJIAXEI-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.78
Rot. Bonds8

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

1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 90156075) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID90156075
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1c(OCC2CCNCC2)nn(-c2ccccc2)c1NC(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C25H28F3N5O3/c1-17-22(31-24(34)30-15-19-7-5-6-10-21(19)36-25(26,27)28)33(20-8-3-2-4-9-20)32-23(17)35-16-18-11-13-29-14-12-18/h2-10,18,29H,11-16H2,1H3,(H2,30,31,34)
InChIKeyOWJSEOMBJIAXEI-UHFFFAOYSA-N
XLogP4.78
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea
CID 90156123
carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea
CID 160659974
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-[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 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 90155970
tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate
CID 90155834
tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate
CID 90156039
5-methyl-1-piperidin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 119697678
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-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46995075

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 90156075) is 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is Cc1c(OCC2CCNCC2)nn(-c2ccccc2)c1NC(=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is OWJSEOMBJIAXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-17-22(31-24(34)30-15-19-7-5-6-10-21(19)36-25(26,27)28)33(20-8-3-2-4-9-20)32-23(17)35-16-18-11-13-29-14-12-18/h2-10,18,29H,11-16H2,1H3,(H2,30,31,34).
What are the key properties of 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 503.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 90156075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).