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

C85H96ClF9N12O5 — CID 157317249

IUPAC3-(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
SMILESN#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1.N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1.N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCOCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIInChI=1S/C30H34F4N4O.C29H32F4N4O2.C26H30ClFN4O2/c31-26-10-9-23(18-24(26)30(32,33)34)36-28(39)38(16-5-4-15-37-13-2-1-3-14-37)27-11-12-29(19-25(27)29)22-8-6-7-21(17-22)20-35;30-25-7-6-22(17-23(25)29(31,32)33)35-27(38)37(11-2-1-10-36-12-14-39-15-13-36)26-8-9-28(18-24(26)28)21-5-3-4-20(16-21)19-34;27-23-17-21(6-7-24(23)28)30-25(33)32(15-14-31-12-1-2-13-31)22-8-10-26(34,11-9-22)20-5-3-4-19(16-20)18-29/h6-10,17-18,25,27H,1-5,11-16,19H2,(H,36,39);3-7,16-17,24,26H,1-2,8-15,18H2,(H,35,38);3-7,16-17,22,34H,1-2,8-15H2,(H,30,33)/t25-,27-,29-;24-,26-,28-;/m11./s1
InChIKeyBDTCVPAOLKGOSF-PSNSJTFCSA-N
MW1572.22 g/mol
LogP17.83
Rot. Bonds22

About 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

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 (PubChem CID 157317249) has the molecular formula C85H96ClF9N12O5 and a molecular weight of 1572.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID157317249
Molecular FormulaC85H96ClF9N12O5
Molecular Weight1572.22 g/mol
Exact Mass1570.72
IUPAC Name3-(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
SMILESN#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1.N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1.N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCOCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIInChI=1S/C30H34F4N4O.C29H32F4N4O2.C26H30ClFN4O2/c31-26-10-9-23(18-24(26)30(32,33)34)36-28(39)38(16-5-4-15-37-13-2-1-3-14-37)27-11-12-29(19-25(27)29)22-8-6-7-21(17-22)20-35;30-25-7-6-22(17-23(25)29(31,32)33)35-27(38)37(11-2-1-10-36-12-14-39-15-13-36)26-8-9-28(18-24(26)28)21-5-3-4-20(16-21)19-34;27-23-17-21(6-7-24(23)28)30-25(33)32(15-14-31-12-1-2-13-31)22-8-10-26(34,11-9-22)20-5-3-4-19(16-20)18-29/h6-10,17-18,25,27H,1-5,11-16,19H2,(H,36,39);3-7,16-17,24,26H,1-2,8-15,18H2,(H,35,38);3-7,16-17,22,34H,1-2,8-15H2,(H,30,33)/t25-,27-,29-;24-,26-,28-;/m11./s1
InChIKeyBDTCVPAOLKGOSF-PSNSJTFCSA-N
XLogP17.83
TPSA207.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.22
LogP ≤ 517.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59680975
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
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-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238925
1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681231
3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 59681414
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
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(1-hydroxypropylamino)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 142251235
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 59681039
1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10195667
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1.N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1.N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCOCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1.
What is the InChIKey of 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?
The InChIKey is BDTCVPAOLKGOSF-PSNSJTFCSA-N. The full InChI is InChI=1S/C30H34F4N4O.C29H32F4N4O2.C26H30ClFN4O2/c31-26-10-9-23(18-24(26)30(32,33)34)36-28(39)38(16-5-4-15-37-13-2-1-3-14-37)27-11-12-29(19-25(27)29)22-8-6-7-21(17-22)20-35;30-25-7-6-22(17-23(25)29(31,32)33)35-27(38)37(11-2-1-10-36-12-14-39-15-13-36)26-8-9-28(18-24(26)28)21-5-3-4-20(16-21)19-34;27-23-17-21(6-7-24(23)28)30-25(33)32(15-14-31-12-1-2-13-31)22-8-10-26(34,11-9-22)20-5-3-4-19(16-20)18-29/h6-10,17-18,25,27H,1-5,11-16,19H2,(H,36,39);3-7,16-17,24,26H,1-2,8-15,18H2,(H,35,38);3-7,16-17,22,34H,1-2,8-15H2,(H,30,33)/t25-,27-,29-;24-,26-,28-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1572.22 g/mol, XLogP of 17.83, 22 rotatable bonds, 4 hydrogen bond donors, and 11 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-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 is sourced from PubChem (CID 157317249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).