1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C29H32F5N5O — CID 11706744

IUPAC1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(F)c(C#N)c4)C[C@H]23)CC1
InChIInChI=1S/C29H32F5N5O/c1-37-11-13-38(14-12-37)9-2-10-39(27(40)36-21-4-6-25(31)22(16-21)29(32,33)34)26-7-8-28(17-23(26)28)20-3-5-24(30)19(15-20)18-35/h3-6,15-16,23,26H,2,7-14,17H2,1H3,(H,36,40)/t23-,26-,28-/m1/s1
InChIKeyTYOANFVHNMSYDC-KODFZCBSSA-N
MW561.60 g/mol
LogP5.45
Rot. Bonds7

About 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11706744) has the molecular formula C29H32F5N5O and a molecular weight of 561.60 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11706744
Molecular FormulaC29H32F5N5O
Molecular Weight561.60 g/mol
Exact Mass561.25
IUPAC Name1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(F)c(C#N)c4)C[C@H]23)CC1
InChIInChI=1S/C29H32F5N5O/c1-37-11-13-38(14-12-37)9-2-10-39(27(40)36-21-4-6-25(31)22(16-21)29(32,33)34)26-7-8-28(17-23(26)28)20-3-5-24(30)19(15-20)18-35/h3-6,15-16,23,26H,2,7-14,17H2,1H3,(H,36,40)/t23-,26-,28-/m1/s1
InChIKeyTYOANFVHNMSYDC-KODFZCBSSA-N
XLogP5.45
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea with MolForge

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Related Compounds

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 11178122
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl)-N-[4-(4-methyl-1-piperazinyl)butyl]-urea
CID 10128900
1-(3''-Cyano-biphenyl-4-yl)-1-(2-dimethylamino-ethyl)-3-(3-fluoro-4-trifluoromethyl-phenyl)-urea
CID 10140070
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl)-N-[4-(1-piperidinyl)butyl]urea
CID 10174940
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-piperidin-1-ylethyl)urea
CID 10195637
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[2-(3(R)-hydroxy-1-pyrrolidinyl]ethyl]urea
CID 10217978
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[2-[4-(2-methylpropyl)-1-piperazinyl]ethyl]urea
CID 10239907
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl)-N-[4-(4-morpholinyl)butyl]urea
CID 10289615
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea
CID 10298251
1-[4-(3-Cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11168831
1-((1S,2R,5S)-5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea
CID 11238080
1-[4-(3-Cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 11260997

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11706744) is 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(F)c(C#N)c4)C[C@H]23)CC1.
What is the InChIKey of 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is TYOANFVHNMSYDC-KODFZCBSSA-N. The full InChI is InChI=1S/C29H32F5N5O/c1-37-11-13-38(14-12-37)9-2-10-39(27(40)36-21-4-6-25(31)22(16-21)29(32,33)34)26-7-8-28(17-23(26)28)20-3-5-24(30)19(15-20)18-35/h3-6,15-16,23,26H,2,7-14,17H2,1H3,(H,36,40)/t23-,26-,28-/m1/s1.
What are the key properties of 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 561.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S)-5-(3-cyano-4-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11706744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).