1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea

C31H29FN4O — CID 11081509

IUPAC1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2c(CN3CCC(Cc4ccc(F)cc4)CC3)ccc3ccccc23)c1
InChIInChI=1S/C31H29FN4O/c32-27-12-8-22(9-13-27)18-23-14-16-36(17-15-23)21-26-11-10-25-5-1-2-7-29(25)30(26)35-31(37)34-28-6-3-4-24(19-28)20-33/h1-13,19,23H,14-18,21H2,(H2,34,35,37)
InChIKeyGWUBGAVGGMEVNX-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.95
Rot. Bonds6

About 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea

1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea (PubChem CID 11081509) has the molecular formula C31H29FN4O and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea
PubChem CID11081509
Molecular FormulaC31H29FN4O
Molecular Weight492.60 g/mol
Exact Mass492.23
IUPAC Name1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2c(CN3CCC(Cc4ccc(F)cc4)CC3)ccc3ccccc23)c1
InChIInChI=1S/C31H29FN4O/c32-27-12-8-22(9-13-27)18-23-14-16-36(17-15-23)21-26-11-10-25-5-1-2-7-29(25)30(26)35-31(37)34-28-6-3-4-24(19-28)20-33/h1-13,19,23H,14-18,21H2,(H2,34,35,37)
InChIKeyGWUBGAVGGMEVNX-UHFFFAOYSA-N
XLogP6.95
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
CID 23509675
N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 57033769
1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
CID 22393300
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 23497310
N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615
methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate
CID 23497296
(2R)-2-(4-benzylpiperidin-1-yl)-N-(3-cyanophenyl)propanamide
CID 2535656
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-cyanophenyl)acetamide
CID 62062180
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
CID 74736357
1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea
CID 10884773
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea (CID 11081509) is 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea is N#Cc1cccc(NC(=O)Nc2c(CN3CCC(Cc4ccc(F)cc4)CC3)ccc3ccccc23)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea?
The InChIKey is GWUBGAVGGMEVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O/c32-27-12-8-22(9-13-27)18-23-14-16-36(17-15-23)21-26-11-10-25-5-1-2-7-29(25)30(26)35-31(37)34-28-6-3-4-24(19-28)20-33/h1-13,19,23H,14-18,21H2,(H2,34,35,37).
What are the key properties of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea?
1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea has a molecular weight of 492.60 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea is sourced from PubChem (CID 11081509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).