1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H19F4N3O2 — CID 40923512

IUPAC1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NC[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N3O2/c21-16-6-4-13(5-7-16)11-27-12-14(8-18(27)28)10-25-19(29)26-17-3-1-2-15(9-17)20(22,23)24/h1-7,9,14H,8,10-12H2,(H2,25,26,29)/t14-/m0/s1
InChIKeyRCHUAQMIGHQHAY-AWEZNQCLSA-N
MW409.38 g/mol
LogP4.01
Rot. Bonds5

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

1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 40923512) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID40923512
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NC[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N3O2/c21-16-6-4-13(5-7-16)11-27-12-14(8-18(27)28)10-25-19(29)26-17-3-1-2-15(9-17)20(22,23)24/h1-7,9,14H,8,10-12H2,(H2,25,26,29)/t14-/m0/s1
InChIKeyRCHUAQMIGHQHAY-AWEZNQCLSA-N
XLogP4.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-3-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 40923279
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-3-(4-chlorophenyl)urea
CID 3025488
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23609211
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063668
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16919321
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16919409
3-cyclopentyl-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40911327
[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673811
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
2-ethyl-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919406
4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919535

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 40923512) is 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NC[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RCHUAQMIGHQHAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c21-16-6-4-13(5-7-16)11-27-12-14(8-18(27)28)10-25-19(29)26-17-3-1-2-15(9-17)20(22,23)24/h1-7,9,14H,8,10-12H2,(H2,25,26,29)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 409.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 40923512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).