1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea

C26H24ClF3N4O3 — CID 127044261

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C26H24ClF3N4O3/c1-16-4-5-19(33-25(36)32-18-6-7-22(27)21(13-18)26(28,29)30)14-23(16)37-20-8-11-34(12-9-20)24(35)17-3-2-10-31-15-17/h2-7,10,13-15,20H,8-9,11-12H2,1H3,(H2,32,33,36)
InChIKeyQVBMHUNQNZKUSS-UHFFFAOYSA-N
MW532.95 g/mol
LogP6.39
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea (PubChem CID 127044261) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea
PubChem CID127044261
Molecular FormulaC26H24ClF3N4O3
Molecular Weight532.95 g/mol
Exact Mass532.15
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C26H24ClF3N4O3/c1-16-4-5-19(33-25(36)32-18-6-7-22(27)21(13-18)26(28,29)30)14-23(16)37-20-8-11-34(12-9-20)24(35)17-3-2-10-31-15-17/h2-7,10,13-15,20H,8-9,11-12H2,1H3,(H2,32,33,36)
InChIKeyQVBMHUNQNZKUSS-UHFFFAOYSA-N
XLogP6.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea (CID 127044261) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea?
The InChIKey is QVBMHUNQNZKUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3/c1-16-4-5-19(33-25(36)32-18-6-7-22(27)21(13-18)26(28,29)30)14-23(16)37-20-8-11-34(12-9-20)24(35)17-3-2-10-31-15-17/h2-7,10,13-15,20H,8-9,11-12H2,1H3,(H2,32,33,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea has a molecular weight of 532.95 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 127044261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).