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

C81H86F12N12O4 — CID 161465307

IUPAC1-[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
SMILESN#Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)cc1.N#Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)cc1.N#Cc1cccc(C2CCC(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H30F4N4O2.2C27H28F4N4O/c28-25-9-6-21(15-24(25)27(29,30)31)33-26(37)35(13-12-34-11-10-23(36)17-34)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-32;28-25-12-9-22(17-24(25)27(29,30)31)33-26(36)35(16-15-34-13-1-2-14-34)23-10-7-21(8-11-23)20-5-3-19(18-32)4-6-20;28-23-15-22(27(29,30)31)16-24(17-23)33-26(36)35(14-13-34-11-1-2-12-34)25-9-7-21(8-10-25)20-5-3-19(18-32)4-6-20/h1-3,6,9,14-15,19,22-23,36H,4-5,7-8,10-13,17H2,(H,33,37);3-7,9,12,17,23H,1-2,8,10-11,13-16H2,(H,33,36);3-7,15-17,25H,1-2,8-14H2,(H,33,36)/t19?,22?,23-;;/m1../s1
InChIKeyWCIRVDBTBCBZOD-LIWLBHQVSA-N
MW1519.63 g/mol
LogP17.91
Rot. Bonds18

About 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

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 (PubChem CID 161465307) has the molecular formula C81H86F12N12O4 and a molecular weight of 1519.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161465307
Molecular FormulaC81H86F12N12O4
Molecular Weight1519.63 g/mol
Exact Mass1518.67
IUPAC Name1-[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
SMILESN#Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)cc1.N#Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)cc1.N#Cc1cccc(C2CCC(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H30F4N4O2.2C27H28F4N4O/c28-25-9-6-21(15-24(25)27(29,30)31)33-26(37)35(13-12-34-11-10-23(36)17-34)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-32;28-25-12-9-22(17-24(25)27(29,30)31)33-26(36)35(16-15-34-13-1-2-14-34)23-10-7-21(8-11-23)20-5-3-19(18-32)4-6-20;28-23-15-22(27(29,30)31)16-24(17-23)33-26(36)35(14-13-34-11-1-2-12-34)25-9-7-21(8-10-25)20-5-3-19(18-32)4-6-20/h1-3,6,9,14-15,19,22-23,36H,4-5,7-8,10-13,17H2,(H,33,37);3-7,9,12,17,23H,1-2,8,10-11,13-16H2,(H,33,36);3-7,15-17,25H,1-2,8-14H2,(H,33,36)/t19?,22?,23-;;/m1../s1
InChIKeyWCIRVDBTBCBZOD-LIWLBHQVSA-N
XLogP17.91
TPSA198.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001519.63
LogP ≤ 517.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)cc1.N#Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)cc1.N#Cc1cccc(C2CCC(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is WCIRVDBTBCBZOD-LIWLBHQVSA-N. The full InChI is InChI=1S/C27H30F4N4O2.2C27H28F4N4O/c28-25-9-6-21(15-24(25)27(29,30)31)33-26(37)35(13-12-34-11-10-23(36)17-34)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-32;28-25-12-9-22(17-24(25)27(29,30)31)33-26(36)35(16-15-34-13-1-2-14-34)23-10-7-21(8-11-23)20-5-3-19(18-32)4-6-20;28-23-15-22(27(29,30)31)16-24(17-23)33-26(36)35(14-13-34-11-1-2-12-34)25-9-7-21(8-10-25)20-5-3-19(18-32)4-6-20/h1-3,6,9,14-15,19,22-23,36H,4-5,7-8,10-13,17H2,(H,33,37);3-7,9,12,17,23H,1-2,8,10-11,13-16H2,(H,33,36);3-7,15-17,25H,1-2,8-14H2,(H,33,36)/t19?,22?,23-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 1519.63 g/mol, XLogP of 17.91, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161465307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).