1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea

C28H36Cl2F2N4O — CID 23567386

IUPAC1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)c(F)c1)NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H36Cl2F2N4O/c29-24-6-5-21(17-25(24)30)22(19-34-28(37)33-18-20-4-7-26(31)27(32)16-20)8-13-35-14-9-23(10-15-35)36-11-2-1-3-12-36/h4-7,16-17,22-23H,1-3,8-15,18-19H2,(H2,33,34,37)
InChIKeyFMGOVYHOGWGNGY-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.20
Rot. Bonds9

About 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea

1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea (PubChem CID 23567386) has the molecular formula C28H36Cl2F2N4O and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea
PubChem CID23567386
Molecular FormulaC28H36Cl2F2N4O
Molecular Weight553.53 g/mol
Exact Mass552.22
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)c(F)c1)NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H36Cl2F2N4O/c29-24-6-5-21(17-25(24)30)22(19-34-28(37)33-18-20-4-7-26(31)27(32)16-20)8-13-35-14-9-23(10-15-35)36-11-2-1-3-12-36/h4-7,16-17,22-23H,1-3,8-15,18-19H2,(H2,33,34,37)
InChIKeyFMGOVYHOGWGNGY-UHFFFAOYSA-N
XLogP6.20
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea (CID 23567386) is 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea is O=C(NCc1ccc(F)c(F)c1)NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea?
The InChIKey is FMGOVYHOGWGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2F2N4O/c29-24-6-5-21(17-25(24)30)22(19-34-28(37)33-18-20-4-7-26(31)27(32)16-20)8-13-35-14-9-23(10-15-35)36-11-2-1-3-12-36/h4-7,16-17,22-23H,1-3,8-15,18-19H2,(H2,33,34,37).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea?
1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea has a molecular weight of 553.53 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea is sourced from PubChem (CID 23567386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).