1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea

C26H24Cl2N4O — CID 70906882

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCNCC3)cc2)c1
InChIInChI=1S/C26H24Cl2N4O/c27-22-13-23(28)15-24(14-22)32-25(33)31-17-26(8-10-30-11-9-26)21-6-4-19(5-7-21)20-3-1-2-18(12-20)16-29/h1-7,12-15,30H,8-11,17H2,(H2,31,32,33)
InChIKeyNCIUTGNXWGFSQH-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.97
Rot. Bonds5

About 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea

1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 70906882) has the molecular formula C26H24Cl2N4O and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
PubChem CID70906882
Molecular FormulaC26H24Cl2N4O
Molecular Weight479.41 g/mol
Exact Mass478.13
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCNCC3)cc2)c1
InChIInChI=1S/C26H24Cl2N4O/c27-22-13-23(28)15-24(14-22)32-25(33)31-17-26(8-10-30-11-9-26)21-6-4-19(5-7-21)20-3-1-2-18(12-20)16-29/h1-7,12-15,30H,8-11,17H2,(H2,31,32,33)
InChIKeyNCIUTGNXWGFSQH-UHFFFAOYSA-N
XLogP5.97
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(3-cyanophenyl)urea
CID 113214561
3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide
CID 20608990
1-(3-cyanophenyl)-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214747
N-[3-[4-[1-butyl-4-[[(3,5-dichlorophenyl)carbamoylamino]methyl]piperidin-4-yl]phenyl]phenyl]acetamide
CID 70906778
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10240226
2-[[4-[4-(3-cyanophenyl)phenyl]-1-(thian-4-yl)piperidin-4-yl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 59107070
1-(3,5-dichlorophenyl)-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214739
1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214424
1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
CID 142179817
2-[4-[4-(3-cyanophenyl)phenyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608945
2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11756387
methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
CID 10240193

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (CID 70906882) is 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCNCC3)cc2)c1.
What is the InChIKey of 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is NCIUTGNXWGFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O/c27-22-13-23(28)15-24(14-22)32-25(33)31-17-26(8-10-30-11-9-26)21-6-4-19(5-7-21)20-3-1-2-18(12-20)16-29/h1-7,12-15,30H,8-11,17H2,(H2,31,32,33).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 479.41 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 70906882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).