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

C29H36F4N4O2 — CID 11671178

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCOc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIInChI=1S/C29H36F4N4O2/c1-35-13-15-36(16-14-35)11-4-12-37(27(38)34-21-7-8-25(30)23(18-21)29(31,32)33)26-9-10-28(19-24(26)28)20-5-3-6-22(17-20)39-2/h3,5-8,17-18,24,26H,4,9-16,19H2,1-2H3,(H,34,38)/t24-,26-,28-/m1/s1
InChIKeyUDRPONFHRUHHQA-OROMBRFGSA-N
MW548.63 g/mol
LogP5.44
Rot. Bonds8

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

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11671178) has the molecular formula C29H36F4N4O2 and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11671178
Molecular FormulaC29H36F4N4O2
Molecular Weight548.63 g/mol
Exact Mass548.28
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCOc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIInChI=1S/C29H36F4N4O2/c1-35-13-15-36(16-14-35)11-4-12-37(27(38)34-21-7-8-25(30)23(18-21)29(31,32)33)26-9-10-28(19-24(26)28)20-5-3-6-22(17-20)39-2/h3,5-8,17-18,24,26H,4,9-16,19H2,1-2H3,(H,34,38)/t24-,26-,28-/m1/s1
InChIKeyUDRPONFHRUHHQA-OROMBRFGSA-N
XLogP5.44
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11671178) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is COc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is UDRPONFHRUHHQA-OROMBRFGSA-N. The full InChI is InChI=1S/C29H36F4N4O2/c1-35-13-15-36(16-14-35)11-4-12-37(27(38)34-21-7-8-25(30)23(18-21)29(31,32)33)26-9-10-28(19-24(26)28)20-5-3-6-22(17-20)39-2/h3,5-8,17-18,24,26H,4,9-16,19H2,1-2H3,(H,34,38)/t24-,26-,28-/m1/s1.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 548.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1S,2R,5S)-5-(3-methoxyphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11671178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).