1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea

C19H19ClF3N3O — CID 146084811

IUPAC1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(F)cc(F)c2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClF3N3O/c1-26-5-4-12(18(26)11-2-3-16(20)17(23)6-11)10-24-19(27)25-15-8-13(21)7-14(22)9-15/h2-3,6-9,12,18H,4-5,10H2,1H3,(H2,24,25,27)
InChIKeyNOEKWZWYCYKDSN-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.57
Rot. Bonds4

About 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea

1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea (PubChem CID 146084811) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea
PubChem CID146084811
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(F)cc(F)c2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClF3N3O/c1-26-5-4-12(18(26)11-2-3-16(20)17(23)6-11)10-24-19(27)25-15-8-13(21)7-14(22)9-15/h2-3,6-9,12,18H,4-5,10H2,1H3,(H2,24,25,27)
InChIKeyNOEKWZWYCYKDSN-UHFFFAOYSA-N
XLogP4.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 98854487
1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 97248752
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-[(2-hydroxycyclopentyl)methyl]urea
CID 154834983
N-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 124776926
6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 133431290
5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 133431261
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133431275
1-(3-fluoro-4-pyridinyl)-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 128992914
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414624
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile
CID 133431271
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
CID 97242249
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea (CID 146084811) is 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea is CN1CCC(CNC(=O)Nc2cc(F)cc(F)c2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is NOEKWZWYCYKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c1-26-5-4-12(18(26)11-2-3-16(20)17(23)6-11)10-24-19(27)25-15-8-13(21)7-14(22)9-15/h2-3,6-9,12,18H,4-5,10H2,1H3,(H2,24,25,27).
What are the key properties of 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea?
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 397.83 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 146084811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).