1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea

C16H21ClFN3O2 — CID 97095090

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
SMILESCCC(=O)N1CC[C@H](NC(=O)NCCc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H21ClFN3O2/c1-2-15(22)21-9-7-11(10-21)20-16(23)19-8-6-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyRGCRVTAPPCWUDC-NSHDSACASA-N
MW341.81 g/mol
LogP2.33
Rot. Bonds5

About 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea (PubChem CID 97095090) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
PubChem CID97095090
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
SMILESCCC(=O)N1CC[C@H](NC(=O)NCCc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H21ClFN3O2/c1-2-15(22)21-9-7-11(10-21)20-16(23)19-8-6-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyRGCRVTAPPCWUDC-NSHDSACASA-N
XLogP2.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea
CID 71969146
1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 124729881
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-propanoylpyrrolidin-3-yl)urea
CID 71917527
1-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 97095078
1-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-3-propylurea
CID 110822705
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119413951
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 97227724
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-oxabicyclo[4.2.0]octan-7-yl)urea
CID 91650770

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea (CID 97095090) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea is CCC(=O)N1CC[C@H](NC(=O)NCCc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
The InChIKey is RGCRVTAPPCWUDC-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c1-2-15(22)21-9-7-11(10-21)20-16(23)19-8-6-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3,(H2,19,20,23)/t11-/m0/s1.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea has a molecular weight of 341.81 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea is sourced from PubChem (CID 97095090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).