1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C19H14F7N3O2 — CID 43970352

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H14F7N3O2/c20-12-1-3-15(4-2-12)29-9-14(8-16(29)30)28-17(31)27-13-6-10(18(21,22)23)5-11(7-13)19(24,25)26/h1-7,14H,8-9H2,(H2,27,28,31)
InChIKeyCHUKXKCDUSWKSL-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.79
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 43970352) has the molecular formula C19H14F7N3O2 and a molecular weight of 449.33 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID43970352
Molecular FormulaC19H14F7N3O2
Molecular Weight449.33 g/mol
Exact Mass449.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H14F7N3O2/c20-12-1-3-15(4-2-12)29-9-14(8-16(29)30)28-17(31)27-13-6-10(18(21,22)23)5-11(7-13)19(24,25)26/h1-7,14H,8-9H2,(H2,27,28,31)
InChIKeyCHUKXKCDUSWKSL-UHFFFAOYSA-N
XLogP4.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 7548209
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 43970603
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 16819700
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 7549174
1-(4-fluorophenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513855
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7548160
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564438
N-[3-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7548375
1-(3-bromophenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564439
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43970689
1-[1-(4-cyanophenyl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 175838324
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43969606

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 43970352) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is CHUKXKCDUSWKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F7N3O2/c20-12-1-3-15(4-2-12)29-9-14(8-16(29)30)28-17(31)27-13-6-10(18(21,22)23)5-11(7-13)19(24,25)26/h1-7,14H,8-9H2,(H2,27,28,31).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 449.33 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 43970352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).