1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

C22H25F2N3O — CID 56799390

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C22H25F2N3O/c23-19-9-8-17(12-20(19)24)27-11-10-15(14-27)13-25-22(28)26-21-7-3-5-16-4-1-2-6-18(16)21/h3,5,7-9,12,15H,1-2,4,6,10-11,13-14H2,(H2,25,26,28)
InChIKeyRJTXYBBEARAZHI-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.49
Rot. Bonds4

About 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 56799390) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID56799390
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C22H25F2N3O/c23-19-9-8-17(12-20(19)24)27-11-10-15(14-27)13-25-22(28)26-21-7-3-5-16-4-1-2-6-18(16)21/h3,5,7-9,12,15H,1-2,4,6,10-11,13-14H2,(H2,25,26,28)
InChIKeyRJTXYBBEARAZHI-UHFFFAOYSA-N
XLogP4.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 43834022
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CID 124839917
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CID 51126571
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1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
1-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(2-methylphenyl)urea
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N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 56799390) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is O=C(NCC1CCN(c2ccc(F)c(F)c2)C1)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is RJTXYBBEARAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O/c23-19-9-8-17(12-20(19)24)27-11-10-15(14-27)13-25-22(28)26-21-7-3-5-16-4-1-2-6-18(16)21/h3,5,7-9,12,15H,1-2,4,6,10-11,13-14H2,(H2,25,26,28).
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 385.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 56799390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).