1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea

C28H28F3N7O2 — CID 140894065

IUPAC1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCN(c2ccccn2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C28H28F3N7O2/c29-23-18-20(26-34-35-27(40-26)25(30)31)9-10-21(23)19-38(22-6-2-1-3-7-22)28(39)33-12-13-36-14-16-37(17-15-36)24-8-4-5-11-32-24/h1-11,18,25H,12-17,19H2,(H,33,39)
InChIKeyYVLUAPUCLVMCAS-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.75
Rot. Bonds9

About 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea

1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea (PubChem CID 140894065) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea
PubChem CID140894065
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC Name1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCN(c2ccccn2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C28H28F3N7O2/c29-23-18-20(26-34-35-27(40-26)25(30)31)9-10-21(23)19-38(22-6-2-1-3-7-22)28(39)33-12-13-36-14-16-37(17-15-36)24-8-4-5-11-32-24/h1-11,18,25H,12-17,19H2,(H,33,39)
InChIKeyYVLUAPUCLVMCAS-UHFFFAOYSA-N
XLogP4.75
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea
CID 140894641
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate
CID 175846192
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine
CID 167496855
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide
CID 171513897
CID 171831968
CID 171831968
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-pyridin-3-ylphenyl)piperidine-1-carboxamide
CID 160662662
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-piperazin-1-ylacetamide
CID 126544959
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline
CID 171831931
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide
CID 126505989

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea (CID 140894065) is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea is O=C(NCCN1CCN(c2ccccn2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.
What is the InChIKey of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea?
The InChIKey is YVLUAPUCLVMCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c29-23-18-20(26-34-35-27(40-26)25(30)31)9-10-21(23)19-38(22-6-2-1-3-7-22)28(39)33-12-13-36-14-16-37(17-15-36)24-8-4-5-11-32-24/h1-11,18,25H,12-17,19H2,(H,33,39).
What are the key properties of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea?
1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea has a molecular weight of 551.57 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 140894065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).