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

C25H32ClFN4O — CID 11698276

IUPAC3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccccc3C2)CC1
InChIInChI=1S/C25H32ClFN4O/c1-29-13-15-30(16-14-29)11-4-12-31(22-9-7-19-5-2-3-6-20(19)17-22)25(32)28-21-8-10-24(27)23(26)18-21/h2-3,5-6,8,10,18,22H,4,7,9,11-17H2,1H3,(H,28,32)
InChIKeyYQIYAENRFJRKMN-UHFFFAOYSA-N
MW459.01 g/mol
LogP4.51
Rot. Bonds6

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

3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea (PubChem CID 11698276) has the molecular formula C25H32ClFN4O and a molecular weight of 459.01 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
PubChem CID11698276
Molecular FormulaC25H32ClFN4O
Molecular Weight459.01 g/mol
Exact Mass458.22
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccccc3C2)CC1
InChIInChI=1S/C25H32ClFN4O/c1-29-13-15-30(16-14-29)11-4-12-31(22-9-7-19-5-2-3-6-20(19)17-22)25(32)28-21-8-10-24(27)23(26)18-21/h2-3,5-6,8,10,18,22H,4,7,9,11-17H2,1H3,(H,28,32)
InChIKeyYQIYAENRFJRKMN-UHFFFAOYSA-N
XLogP4.51
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea (CID 11698276) is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccccc3C2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The InChIKey is YQIYAENRFJRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O/c1-29-13-15-30(16-14-29)11-4-12-31(22-9-7-19-5-2-3-6-20(19)17-22)25(32)28-21-8-10-24(27)23(26)18-21/h2-3,5-6,8,10,18,22H,4,7,9,11-17H2,1H3,(H,28,32).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea has a molecular weight of 459.01 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 11698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).