3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C26H31ClFN5O — CID 11691555

IUPAC3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C26H31ClFN5O/c1-31-11-13-32(14-12-31)9-2-10-33(26(34)30-22-6-8-25(28)24(27)17-22)23-7-5-20-4-3-19(18-29)15-21(20)16-23/h3-4,6,8,15,17,23H,2,5,7,9-14,16H2,1H3,(H,30,34)
InChIKeyGQGGDNLJDZHJKN-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.38
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11691555) has the molecular formula C26H31ClFN5O and a molecular weight of 484.02 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11691555
Molecular FormulaC26H31ClFN5O
Molecular Weight484.02 g/mol
Exact Mass483.22
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C26H31ClFN5O/c1-31-11-13-32(14-12-31)9-2-10-33(26(34)30-22-6-8-25(28)24(27)17-22)23-7-5-20-4-3-19(18-29)15-21(20)16-23/h3-4,6,8,15,17,23H,2,5,7,9-14,16H2,1H3,(H,30,34)
InChIKeyGQGGDNLJDZHJKN-UHFFFAOYSA-N
XLogP4.38
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea with MolForge

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Related Compounds

1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118862
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10186594
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
1-(3-Chloro-4-fluorophenyl)-3-(2-(3''-cyanobiphenyl-4-yl)-4-(dimethylamino)butyl)urea
CID 10226765
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10117415
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10142124
N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
CID 10152879
1-[4-(3-Cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
CID 10165503
N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide
CID 10166038
1-[2-[4-(3-Cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea
CID 10186375
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-piperidin-1-ylethyl)urea
CID 10195637

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11691555) is 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(C#N)cc3C2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is GQGGDNLJDZHJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O/c1-31-11-13-32(14-12-31)9-2-10-33(26(34)30-22-6-8-25(28)24(27)17-22)23-7-5-20-4-3-19(18-29)15-21(20)16-23/h3-4,6,8,15,17,23H,2,5,7,9-14,16H2,1H3,(H,30,34).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 484.02 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11691555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).