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

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

1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea (PubChem CID 10289615) has the molecular formula C29H32F4N4O2 and a molecular weight of 544.59 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-morpholin-4-ylbutyl)urea.

Molecular Properties

Compound Name	1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
PubChem CID	10289615
Molecular Formula	C29H32F4N4O2
Molecular Weight	544.59 g/mol
Exact Mass	544.25
IUPAC Name	1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
SMILES	N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCOCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChI	InChI=1S/C29H32F4N4O2/c30-25-7-6-22(17-23(25)29(31,32)33)35-27(38)37(11-2-1-10-36-12-14-39-15-13-36)26-8-9-28(18-24(26)28)21-5-3-4-20(16-21)19-34/h3-7,16-17,24,26H,1-2,8-15,18H2,(H,35,38)/t24-,26-,28-/m1/s1
InChIKey	DJCLUEPPIAINHK-OROMBRFGSA-N
XLogP	5.78
TPSA	68.60 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

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-morpholin-4-ylbutyl)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-morpholin-4-ylbutyl)urea (CID 10289615) is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)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-morpholin-4-ylbutyl)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-morpholin-4-ylbutyl)urea is N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCOCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1.

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-morpholin-4-ylbutyl)urea?

The InChIKey is DJCLUEPPIAINHK-OROMBRFGSA-N. The full InChI is InChI=1S/C29H32F4N4O2/c30-25-7-6-22(17-23(25)29(31,32)33)35-27(38)37(11-2-1-10-36-12-14-39-15-13-36)26-8-9-28(18-24(26)28)21-5-3-4-20(16-21)19-34/h3-7,16-17,24,26H,1-2,8-15,18H2,(H,35,38)/t24-,26-,28-/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-morpholin-4-ylbutyl)urea?

1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea has a molecular weight of 544.59 g/mol, XLogP of 5.78, 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-morpholin-4-ylbutyl)urea is sourced from PubChem (CID 10289615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).