1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea

C18H22F3N3O2 — CID 72925137

IUPAC1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
SMILESCN(CC1CC(=O)N(C2CCCC2)C1)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H22F3N3O2/c1-23(18(26)22-12-7-14(19)17(21)15(20)8-12)9-11-6-16(25)24(10-11)13-4-2-3-5-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,22,26)
InChIKeyIOQBKXOTKGRDPN-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.36
Rot. Bonds4

About 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea

1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea (PubChem CID 72925137) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
PubChem CID72925137
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
SMILESCN(CC1CC(=O)N(C2CCCC2)C1)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H22F3N3O2/c1-23(18(26)22-12-7-14(19)17(21)15(20)8-12)9-11-6-16(25)24(10-11)13-4-2-3-5-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,22,26)
InChIKeyIOQBKXOTKGRDPN-UHFFFAOYSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-(1-methylpyrazol-4-yl)urea
CID 125167246
1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-(2-methyl-1-benzofuran-5-yl)urea
CID 125170612
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-[(2,4-dichlorophenyl)methyl]-1-methylurea
CID 131949003
1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-3-[(3-methoxyphenyl)methyl]-1-methylurea
CID 126448423
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2,6-trimethylpyrimidine-4-carboxamide
CID 50960371
(4R)-1-cyclopentyl-4-(methylaminomethyl)pyrrolidin-2-one
CID 26722502
1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea
CID 126429358
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 77097540
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-(difluoromethoxy)-N-methylbenzamide
CID 131910552
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 131926041
1-cyclohexyl-4-(methylaminomethyl)pyrrolidin-2-one
CID 83533637
1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 97453937

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea (CID 72925137) is 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea is CN(CC1CC(=O)N(C2CCCC2)C1)C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is IOQBKXOTKGRDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-23(18(26)22-12-7-14(19)17(21)15(20)8-12)9-11-6-16(25)24(10-11)13-4-2-3-5-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,22,26).
What are the key properties of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 369.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 72925137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).