1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea

C16H21ClFN3O2 — CID 124568534

IUPAC1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCN(C)C1=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H21ClFN3O2/c1-9(2)14(11-5-4-10(17)8-12(11)18)20-16(23)19-13-6-7-21(3)15(13)22/h4-5,8-9,13-14H,6-7H2,1-3H3,(H2,19,20,23)/t13-,14+/m1/s1
InChIKeyYCUXNHHFDZOHLC-KGLIPLIRSA-N
MW341.81 g/mol
LogP2.71
Rot. Bonds4

About 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea

1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 124568534) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
PubChem CID124568534
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Name1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCN(C)C1=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H21ClFN3O2/c1-9(2)14(11-5-4-10(17)8-12(11)18)20-16(23)19-13-6-7-21(3)15(13)22/h4-5,8-9,13-14H,6-7H2,1-3H3,(H2,19,20,23)/t13-,14+/m1/s1
InChIKeyYCUXNHHFDZOHLC-KGLIPLIRSA-N
XLogP2.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568535
4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258228
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122009561
(7S)-N-[(1R)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxamide
CID 124617114
N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]cyclopropanesulfonamide
CID 126783845
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea
CID 97231599
2-acetamido-N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]acetamide
CID 75501534
N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide
CID 99853452

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea (CID 124568534) is 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea is CC(C)[C@H](NC(=O)N[C@@H]1CCN(C)C1=O)c1ccc(Cl)cc1F.
What is the InChIKey of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
The InChIKey is YCUXNHHFDZOHLC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c1-9(2)14(11-5-4-10(17)8-12(11)18)20-16(23)19-13-6-7-21(3)15(13)22/h4-5,8-9,13-14H,6-7H2,1-3H3,(H2,19,20,23)/t13-,14+/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 341.81 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 124568534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).