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

C30H35F4N5O — CID 10128900

IUPAC1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCN1CCN(CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIInChI=1S/C30H35F4N5O/c1-37-13-15-38(16-14-37)11-2-3-12-39(28(40)36-23-7-8-26(31)24(18-23)30(32,33)34)27-9-10-29(19-25(27)29)22-6-4-5-21(17-22)20-35/h4-8,17-18,25,27H,2-3,9-16,19H2,1H3,(H,36,40)/t25-,27-,29-/m1/s1
InChIKeyRNOFCYDKMWTQIE-ONDZYYNLSA-N
MW557.64 g/mol
LogP5.70
Rot. Bonds8

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

1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 10128900) has the molecular formula C30H35F4N5O and a molecular weight of 557.64 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID10128900
Molecular FormulaC30H35F4N5O
Molecular Weight557.64 g/mol
Exact Mass557.28
IUPAC Name1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCN1CCN(CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIInChI=1S/C30H35F4N5O/c1-37-13-15-38(16-14-37)11-2-3-12-39(28(40)36-23-7-8-26(31)24(18-23)30(32,33)34)27-9-10-29(19-25(27)29)22-6-4-5-21(17-22)20-35/h4-8,17-18,25,27H,2-3,9-16,19H2,1H3,(H,36,40)/t25-,27-,29-/m1/s1
InChIKeyRNOFCYDKMWTQIE-ONDZYYNLSA-N
XLogP5.70
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea (CID 10128900) is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea is CN1CCN(CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1.
What is the InChIKey of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is RNOFCYDKMWTQIE-ONDZYYNLSA-N. The full InChI is InChI=1S/C30H35F4N5O/c1-37-13-15-38(16-14-37)11-2-3-12-39(28(40)36-23-7-8-26(31)24(18-23)30(32,33)34)27-9-10-29(19-25(27)29)22-6-4-5-21(17-22)20-35/h4-8,17-18,25,27H,2-3,9-16,19H2,1H3,(H,36,40)/t25-,27-,29-/m1/s1.
What are the key properties of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?
1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 557.64 g/mol, XLogP of 5.70, 8 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-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 10128900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).