1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea

C23H27Cl2F2N3O — CID 23567332

IUPAC1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea
SMILESCC(CCNC1CCCC1)(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2F2N3O/c1-23(10-11-28-16-4-2-3-5-16,15-6-8-18(24)19(25)12-15)14-29-22(31)30-17-7-9-20(26)21(27)13-17/h6-9,12-13,16,28H,2-5,10-11,14H2,1H3,(H2,29,30,31)
InChIKeyHELRKIXAVPGVDO-UHFFFAOYSA-N
MW470.39 g/mol
LogP6.27
Rot. Bonds8

About 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea

1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea (PubChem CID 23567332) has the molecular formula C23H27Cl2F2N3O and a molecular weight of 470.39 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea
PubChem CID23567332
Molecular FormulaC23H27Cl2F2N3O
Molecular Weight470.39 g/mol
Exact Mass469.15
IUPAC Name1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea
SMILESCC(CCNC1CCCC1)(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2F2N3O/c1-23(10-11-28-16-4-2-3-5-16,15-6-8-18(24)19(25)12-15)14-29-22(31)30-17-7-9-20(26)21(27)13-17/h6-9,12-13,16,28H,2-5,10-11,14H2,1H3,(H2,29,30,31)
InChIKeyHELRKIXAVPGVDO-UHFFFAOYSA-N
XLogP6.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea (CID 23567332) is 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea is CC(CCNC1CCCC1)(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is HELRKIXAVPGVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F2N3O/c1-23(10-11-28-16-4-2-3-5-16,15-6-8-18(24)19(25)12-15)14-29-22(31)30-17-7-9-20(26)21(27)13-17/h6-9,12-13,16,28H,2-5,10-11,14H2,1H3,(H2,29,30,31).
What are the key properties of 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 470.39 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 23567332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).