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

C26H33F4N5O2S — CID 162604234

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea
SMILESCNCc1ncc([C@]23CC[C@@H](N(CCCN4CCC(O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1
InChIInChI=1S/C26H33F4N5O2S/c1-31-14-23-32-13-22(38-23)25-7-5-21(19(25)12-25)35(9-2-8-34-10-6-17(36)15-34)24(37)33-16-3-4-20(27)18(11-16)26(28,29)30/h3-4,11,13,17,19,21,31,36H,2,5-10,12,14-15H2,1H3,(H,33,37)/t17?,19-,21-,25+/m1/s1
InChIKeyPCFUXNZFVUPXAI-WKMZLNDISA-N
MW555.64 g/mol
LogP4.43
Rot. Bonds9

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

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 162604234) has the molecular formula C26H33F4N5O2S and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea
PubChem CID162604234
Molecular FormulaC26H33F4N5O2S
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea
SMILESCNCc1ncc([C@]23CC[C@@H](N(CCCN4CCC(O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1
InChIInChI=1S/C26H33F4N5O2S/c1-31-14-23-32-13-22(38-23)25-7-5-21(19(25)12-25)35(9-2-8-34-10-6-17(36)15-34)24(37)33-16-3-4-20(27)18(11-16)26(28,29)30/h3-4,11,13,17,19,21,31,36H,2,5-10,12,14-15H2,1H3,(H,33,37)/t17?,19-,21-,25+/m1/s1
InChIKeyPCFUXNZFVUPXAI-WKMZLNDISA-N
XLogP4.43
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea (CID 162604234) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea is CNCc1ncc([C@]23CC[C@@H](N(CCCN4CCC(O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
The InChIKey is PCFUXNZFVUPXAI-WKMZLNDISA-N. The full InChI is InChI=1S/C26H33F4N5O2S/c1-31-14-23-32-13-22(38-23)25-7-5-21(19(25)12-25)35(9-2-8-34-10-6-17(36)15-34)24(37)33-16-3-4-20(27)18(11-16)26(28,29)30/h3-4,11,13,17,19,21,31,36H,2,5-10,12,14-15H2,1H3,(H,33,37)/t17?,19-,21-,25+/m1/s1.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 555.64 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 162604234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).