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

C28H31F4N5O — CID 11526592

IUPAC1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN(CCN(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/C28H31F4N5O/c1-35-9-11-36(12-10-35)13-14-37(26(38)34-21-5-6-24(29)22(16-21)28(30,31)32)25-7-8-27(17-23(25)27)20-4-2-3-19(15-20)18-33/h2-6,15-16,23,25H,7-14,17H2,1H3,(H,34,38)/t23-,25-,27-/m1/s1
InChIKeyHDFATZWMVJFIFI-DFZDUAMZSA-N
MW529.58 g/mol
LogP4.92
Rot. Bonds6

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

1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 11526592) has the molecular formula C28H31F4N5O and a molecular weight of 529.58 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-[2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID11526592
Molecular FormulaC28H31F4N5O
Molecular Weight529.58 g/mol
Exact Mass529.25
IUPAC Name1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN(CCN(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/C28H31F4N5O/c1-35-9-11-36(12-10-35)13-14-37(26(38)34-21-5-6-24(29)22(16-21)28(30,31)32)25-7-8-27(17-23(25)27)20-4-2-3-19(15-20)18-33/h2-6,15-16,23,25H,7-14,17H2,1H3,(H,34,38)/t23-,25-,27-/m1/s1
InChIKeyHDFATZWMVJFIFI-DFZDUAMZSA-N
XLogP4.92
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]urea (CID 11526592) is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]urea is CN1CCN(CCN(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-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is HDFATZWMVJFIFI-DFZDUAMZSA-N. The full InChI is InChI=1S/C28H31F4N5O/c1-35-9-11-36(12-10-35)13-14-37(26(38)34-21-5-6-24(29)22(16-21)28(30,31)32)25-7-8-27(17-23(25)27)20-4-2-3-19(15-20)18-33/h2-6,15-16,23,25H,7-14,17H2,1H3,(H,34,38)/t23-,25-,27-/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-[2-(4-methylpiperazin-1-yl)ethyl]urea?
1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 529.58 g/mol, XLogP of 4.92, 6 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-[2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 11526592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).