1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

C19H22F3N3O2 — CID 55696121

IUPAC1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C(C)NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)o1
InChIInChI=1S/C19H22F3N3O2/c1-12-5-8-17(27-12)13(2)23-18(26)24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-4-10-25/h5-8,11,13H,3-4,9-10H2,1-2H3,(H2,23,24,26)
InChIKeyYSHMFJQHOQALES-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.09
Rot. Bonds4

About 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 55696121) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID55696121
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C(C)NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)o1
InChIInChI=1S/C19H22F3N3O2/c1-12-5-8-17(27-12)13(2)23-18(26)24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-4-10-25/h5-8,11,13H,3-4,9-10H2,1-2H3,(H2,23,24,26)
InChIKeyYSHMFJQHOQALES-UHFFFAOYSA-N
XLogP5.09
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 55696121) is 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is Cc1ccc(C(C)NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)o1.
What is the InChIKey of 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is YSHMFJQHOQALES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-12-5-8-17(27-12)13(2)23-18(26)24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-4-10-25/h5-8,11,13H,3-4,9-10H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 381.40 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylfuran-2-yl)ethyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 55696121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).