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

C29H33F4N5O — CID 11238080

IUPAC1-[(1S,2R,5S)-5-(4-cyanophenyl)-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(C#N)cc4)C[C@H]23)CC1
InChIInChI=1S/C29H33F4N5O/c1-36-13-15-37(16-14-36)11-2-12-38(27(39)35-22-7-8-25(30)23(17-22)29(31,32)33)26-9-10-28(18-24(26)28)21-5-3-20(19-34)4-6-21/h3-8,17,24,26H,2,9-16,18H2,1H3,(H,35,39)/t24-,26-,28-/m1/s1
InChIKeyQXIJKQBZACKAMG-OROMBRFGSA-N
MW543.61 g/mol
LogP5.31
Rot. Bonds7

About 1-[(1S,2R,5S)-5-(4-cyanophenyl)-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-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11238080) has the molecular formula C29H33F4N5O and a molecular weight of 543.61 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-(4-cyanophenyl)-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-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11238080
Molecular FormulaC29H33F4N5O
Molecular Weight543.61 g/mol
Exact Mass543.26
IUPAC Name1-[(1S,2R,5S)-5-(4-cyanophenyl)-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(C#N)cc4)C[C@H]23)CC1
InChIInChI=1S/C29H33F4N5O/c1-36-13-15-37(16-14-36)11-2-12-38(27(39)35-22-7-8-25(30)23(17-22)29(31,32)33)26-9-10-28(18-24(26)28)21-5-3-20(19-34)4-6-21/h3-8,17,24,26H,2,9-16,18H2,1H3,(H,35,39)/t24-,26-,28-/m1/s1
InChIKeyQXIJKQBZACKAMG-OROMBRFGSA-N
XLogP5.31
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,5S)-5-(4-cyanophenyl)-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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-(4-cyanophenyl)-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-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11238080) is 1-[(1S,2R,5S)-5-(4-cyanophenyl)-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-(4-cyanophenyl)-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-(4-cyanophenyl)-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(C#N)cc4)C[C@H]23)CC1.
What is the InChIKey of 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is QXIJKQBZACKAMG-OROMBRFGSA-N. The full InChI is InChI=1S/C29H33F4N5O/c1-36-13-15-37(16-14-36)11-2-12-38(27(39)35-22-7-8-25(30)23(17-22)29(31,32)33)26-9-10-28(18-24(26)28)21-5-3-20(19-34)4-6-21/h3-8,17,24,26H,2,9-16,18H2,1H3,(H,35,39)/t24-,26-,28-/m1/s1.
What are the key properties of 1-[(1S,2R,5S)-5-(4-cyanophenyl)-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-(4-cyanophenyl)-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 543.61 g/mol, XLogP of 5.31, 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-(4-cyanophenyl)-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 11238080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).