3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea

C26H29F4N3O — CID 162549656

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCN1CCCC1)C1CC=C(c2ccccc2)CC1
InChIInChI=1S/C26H29F4N3O/c27-24-13-10-21(18-23(24)26(28,29)30)31-25(34)33(17-16-32-14-4-5-15-32)22-11-8-20(9-12-22)19-6-2-1-3-7-19/h1-3,6-8,10,13,18,22H,4-5,9,11-12,14-17H2,(H,31,34)
InChIKeyGATHKJSNANTENB-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.41
Rot. Bonds6

About 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 162549656) has the molecular formula C26H29F4N3O and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID162549656
Molecular FormulaC26H29F4N3O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCN1CCCC1)C1CC=C(c2ccccc2)CC1
InChIInChI=1S/C26H29F4N3O/c27-24-13-10-21(18-23(24)26(28,29)30)31-25(34)33(17-16-32-14-4-5-15-32)22-11-8-20(9-12-22)19-6-2-1-3-7-19/h1-3,6-8,10,13,18,22H,4-5,9,11-12,14-17H2,(H,31,34)
InChIKeyGATHKJSNANTENB-UHFFFAOYSA-N
XLogP6.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238814
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681188
1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681094
1-[4-(4-cyanophenyl)cyclohex-3-en-1-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[4-(4-cyanophenyl)cyclohex-3-en-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 161465307
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 71108898
1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
CID 142251312
benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea
CID 142251311
1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
CID 67173732
1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
CID 142251218
1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
CID 142251175
1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681231

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 162549656) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea is O=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCN1CCCC1)C1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is GATHKJSNANTENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O/c27-24-13-10-21(18-23(24)26(28,29)30)31-25(34)33(17-16-32-14-4-5-15-32)22-11-8-20(9-12-22)19-6-2-1-3-7-19/h1-3,6-8,10,13,18,22H,4-5,9,11-12,14-17H2,(H,31,34).
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea?
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 475.53 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 162549656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).