3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea

C27H30ClF3N4O2 — CID 59680975

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H30ClF3N4O2/c28-24-7-6-21(17-23(24)27(29,30)31)33-25(36)35(15-14-34-12-1-2-13-34)22-8-10-26(37,11-9-22)20-5-3-4-19(16-20)18-32/h3-7,16-17,22,37H,1-2,8-15H2,(H,33,36)
InChIKeyMUYMKDUEJPJLDF-UHFFFAOYSA-N
MW535.01 g/mol
LogP5.99
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 59680975) has the molecular formula C27H30ClF3N4O2 and a molecular weight of 535.01 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID59680975
Molecular FormulaC27H30ClF3N4O2
Molecular Weight535.01 g/mol
Exact Mass534.20
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H30ClF3N4O2/c28-24-7-6-21(17-23(24)27(29,30)31)33-25(36)35(15-14-34-12-1-2-13-34)22-8-10-26(37,11-9-22)20-5-3-4-19(16-20)18-32/h3-7,16-17,22,37H,1-2,8-15H2,(H,33,36)
InChIKeyMUYMKDUEJPJLDF-UHFFFAOYSA-N
XLogP5.99
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 55.99
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)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 59681039
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
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-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea
CID 59681084
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
1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238925
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
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681188
3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 89246781
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
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 59680975) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is MUYMKDUEJPJLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O2/c28-24-7-6-21(17-23(24)27(29,30)31)33-25(36)35(15-14-34-12-1-2-13-34)22-8-10-26(37,11-9-22)20-5-3-4-19(16-20)18-32/h3-7,16-17,22,37H,1-2,8-15H2,(H,33,36).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 535.01 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 59680975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).