1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C21H25ClFN3O — CID 52504529

IUPAC1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESC[C@H](NC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O/c1-15(18-7-8-20(23)19(22)12-18)25-21(27)24-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12,15H,2-3,9-10,13-14H2,1H3,(H2,24,25,27)/t15-/m0/s1
InChIKeyADCRHOKKIFCEQP-HNNXBMFYSA-N
MW389.90 g/mol
LogP4.64
Rot. Bonds6

About 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 52504529) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID52504529
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC Name1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESC[C@H](NC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O/c1-15(18-7-8-20(23)19(22)12-18)25-21(27)24-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12,15H,2-3,9-10,13-14H2,1H3,(H2,24,25,27)/t15-/m0/s1
InChIKeyADCRHOKKIFCEQP-HNNXBMFYSA-N
XLogP4.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504531
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 55922918
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454985
N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 74249456
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95307063
1-[(2-chlorophenyl)methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 42924591
3-[[1-(3,4-dichlorophenyl)ethylcarbamoylamino]methyl]benzamide
CID 134006547
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25493079
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
2-(2-chlorophenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189350
1-[(3-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 46776268

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 52504529) is 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is C[C@H](NC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is ADCRHOKKIFCEQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-15(18-7-8-20(23)19(22)12-18)25-21(27)24-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12,15H,2-3,9-10,13-14H2,1H3,(H2,24,25,27)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 389.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 52504529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).