1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea

C28H28ClFN4O — CID 20792865

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
SMILESCN1CCC(C(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H28ClFN4O/c1-34-13-11-22(12-14-34)25(18-32-28(35)33-24-9-10-27(30)26(29)16-24)21-7-5-20(6-8-21)23-4-2-3-19(15-23)17-31/h2-10,15-16,22,25H,11-14,18H2,1H3,(H2,32,33,35)
InChIKeyVOXSWYPGONRBNH-UHFFFAOYSA-N
MW491.01 g/mol
LogP6.26
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea (PubChem CID 20792865) has the molecular formula C28H28ClFN4O and a molecular weight of 491.01 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
PubChem CID20792865
Molecular FormulaC28H28ClFN4O
Molecular Weight491.01 g/mol
Exact Mass490.19
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
SMILESCN1CCC(C(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H28ClFN4O/c1-34-13-11-22(12-14-34)25(18-32-28(35)33-24-9-10-27(30)26(29)16-24)21-7-5-20(6-8-21)23-4-2-3-19(15-23)17-31/h2-10,15-16,22,25H,11-14,18H2,1H3,(H2,32,33,35)
InChIKeyVOXSWYPGONRBNH-UHFFFAOYSA-N
XLogP6.26
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea
CID 20792864
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
CID 59834762
[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 20792830
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
CID 59037289
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
CID 20792824
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea
CID 59037402
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea
CID 59037273
1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile
CID 142251245
3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile
CID 72574136
1-(3-cyanophenyl)-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 55168466
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-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea (CID 20792865) is 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea is CN1CCC(C(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea?
The InChIKey is VOXSWYPGONRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O/c1-34-13-11-22(12-14-34)25(18-32-28(35)33-24-9-10-27(30)26(29)16-24)21-7-5-20(6-8-21)23-4-2-3-19(15-23)17-31/h2-10,15-16,22,25H,11-14,18H2,1H3,(H2,32,33,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea has a molecular weight of 491.01 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea is sourced from PubChem (CID 20792865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).