1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

C21H25F2N3O3 — CID 55695296

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1ccccc1C(CNC(=O)Nc1ccc(OC(F)F)cc1)N1CCCC1
InChIInChI=1S/C21H25F2N3O3/c1-28-19-7-3-2-6-17(19)18(26-12-4-5-13-26)14-24-21(27)25-15-8-10-16(11-9-15)29-20(22)23/h2-3,6-11,18,20H,4-5,12-14H2,1H3,(H2,24,25,27)
InChIKeyHLDVTHFBIVKCNW-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.26
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 55695296) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID55695296
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1ccccc1C(CNC(=O)Nc1ccc(OC(F)F)cc1)N1CCCC1
InChIInChI=1S/C21H25F2N3O3/c1-28-19-7-3-2-6-17(19)18(26-12-4-5-13-26)14-24-21(27)25-15-8-10-16(11-9-15)29-20(22)23/h2-3,6-11,18,20H,4-5,12-14H2,1H3,(H2,24,25,27)
InChIKeyHLDVTHFBIVKCNW-UHFFFAOYSA-N
XLogP4.26
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 95343785
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55950109
1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 43016379
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 60588964
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea
CID 21256622
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
2,4-dimethoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006298
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941
1-[4-(difluoromethoxy)phenyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 86987370
1-amino-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119849343

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (CID 55695296) is 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is COc1ccccc1C(CNC(=O)Nc1ccc(OC(F)F)cc1)N1CCCC1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is HLDVTHFBIVKCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-28-19-7-3-2-6-17(19)18(26-12-4-5-13-26)14-24-21(27)25-15-8-10-16(11-9-15)29-20(22)23/h2-3,6-11,18,20H,4-5,12-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 405.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 55695296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).