3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea

C24H28ClFN4O2 — CID 59681084

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCC(O)(c2cccc(C#N)c2)CC1
InChIInChI=1S/C24H28ClFN4O2/c1-29(2)12-13-30(23(31)28-19-6-7-22(26)21(25)15-19)20-8-10-24(32,11-9-20)18-5-3-4-17(14-18)16-27/h3-7,14-15,20,32H,8-13H2,1-2H3,(H,28,31)
InChIKeyYOAASORHSNFSBI-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.58
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea (PubChem CID 59681084) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea
PubChem CID59681084
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCC(O)(c2cccc(C#N)c2)CC1
InChIInChI=1S/C24H28ClFN4O2/c1-29(2)12-13-30(23(31)28-19-6-7-22(26)21(25)15-19)20-8-10-24(32,11-9-20)18-5-3-4-17(14-18)16-27/h3-7,14-15,20,32H,8-13H2,1-2H3,(H,28,31)
InChIKeyYOAASORHSNFSBI-UHFFFAOYSA-N
XLogP4.58
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681231
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59680975
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea
CID 59681069
3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea
CID 142251173
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea
CID 152854951
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-piperidin-1-ylbutyl)urea
CID 157317249
3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea
CID 10175124
1-[2-(3-aminopyrrolidin-1-yl)ethyl]-3-(4-chloro-3-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]urea
CID 59681327
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea
CID 52949955
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59681155
N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
CID 59681180

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea (CID 59681084) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea is CN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCC(O)(c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is YOAASORHSNFSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c1-29(2)12-13-30(23(31)28-19-6-7-22(26)21(25)15-19)20-8-10-24(32,11-9-20)18-5-3-4-17(14-18)16-27/h3-7,14-15,20,32H,8-13H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 458.97 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 59681084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).