1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea

C22H25Cl3FN3O — CID 23567516

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H25Cl3FN3O/c23-18-7-5-14(11-19(18)24)15(9-10-27-16-3-1-2-4-16)13-28-22(30)29-17-6-8-21(26)20(25)12-17/h5-8,11-12,15-16,27H,1-4,9-10,13H2,(H2,28,29,30)
InChIKeyOESIZBHMKGVFQL-UHFFFAOYSA-N
MW472.82 g/mol
LogP6.61
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea (PubChem CID 23567516) has the molecular formula C22H25Cl3FN3O and a molecular weight of 472.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea
PubChem CID23567516
Molecular FormulaC22H25Cl3FN3O
Molecular Weight472.82 g/mol
Exact Mass471.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H25Cl3FN3O/c23-18-7-5-14(11-19(18)24)15(9-10-27-16-3-1-2-4-16)13-28-22(30)29-17-6-8-21(26)20(25)12-17/h5-8,11-12,15-16,27H,1-4,9-10,13H2,(H2,28,29,30)
InChIKeyOESIZBHMKGVFQL-UHFFFAOYSA-N
XLogP6.61
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea with MolForge

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Related Compounds

1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3-(3,4-dichlorophenyl)urea
CID 23567335
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567347
1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567529
N-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 22177260
1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
CID 23567276
1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea
CID 23567265
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
CID 23567514
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea
CID 23567332
N-[1-[3-(3,4-dichlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]piperidin-4-yl]acetamide
CID 23567564
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51944513

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea (CID 23567516) is 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea is O=C(NCC(CCNC1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea?
The InChIKey is OESIZBHMKGVFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3FN3O/c23-18-7-5-14(11-19(18)24)15(9-10-27-16-3-1-2-4-16)13-28-22(30)29-17-6-8-21(26)20(25)12-17/h5-8,11-12,15-16,27H,1-4,9-10,13H2,(H2,28,29,30).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea has a molecular weight of 472.82 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea is sourced from PubChem (CID 23567516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).