3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

C26H27Cl3F3N3O — CID 59681188

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(CCN1CCCC1)C1CC=C(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C26H27Cl3F3N3O/c27-19-13-18(14-20(28)15-19)17-3-6-22(7-4-17)35(12-11-34-9-1-2-10-34)25(36)33-21-5-8-24(29)23(16-21)26(30,31)32/h3,5,8,13-16,22H,1-2,4,6-7,9-12H2,(H,33,36)
InChIKeyGYEGVHOSJXGCRL-UHFFFAOYSA-N
MW560.88 g/mol
LogP8.23
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 59681188) has the molecular formula C26H27Cl3F3N3O and a molecular weight of 560.88 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID59681188
Molecular FormulaC26H27Cl3F3N3O
Molecular Weight560.88 g/mol
Exact Mass559.12
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(CCN1CCCC1)C1CC=C(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C26H27Cl3F3N3O/c27-19-13-18(14-20(28)15-19)17-3-6-22(7-4-17)35(12-11-34-9-1-2-10-34)25(36)33-21-5-8-24(29)23(16-21)26(30,31)32/h3,5,8,13-16,22H,1-2,4,6-7,9-12H2,(H,33,36)
InChIKeyGYEGVHOSJXGCRL-UHFFFAOYSA-N
XLogP8.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.88
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 162549656
1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681094
3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238814
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59680975
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperidin-1-ylpropanamide
CID 109013943
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 59681039
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
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
CID 3790430
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 59681188) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(CCN1CCCC1)C1CC=C(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is GYEGVHOSJXGCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl3F3N3O/c27-19-13-18(14-20(28)15-19)17-3-6-22(7-4-17)35(12-11-34-9-1-2-10-34)25(36)33-21-5-8-24(29)23(16-21)26(30,31)32/h3,5,8,13-16,22H,1-2,4,6-7,9-12H2,(H,33,36).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 560.88 g/mol, XLogP of 8.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 59681188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).