1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea

C26H39F4N5OS — CID 143186212

IUPAC1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESC[C@H]1C[C@@H](N(CCCN2CCCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C[C@]1(C)/C(=C/N)SCCN
InChIInChI=1S/C26H39F4N5OS/c1-18-14-20(16-25(18,2)23(17-32)37-13-8-31)35(12-5-11-34-9-3-4-10-34)24(36)33-19-6-7-22(27)21(15-19)26(28,29)30/h6-7,15,17-18,20H,3-5,8-14,16,31-32H2,1-2H3,(H,33,36)/b23-17-/t18-,20+,25-/m0/s1
InChIKeyDWBIEFMNCXUENL-HKWOVTEUSA-N
MW545.69 g/mol
LogP5.46
Rot. Bonds10

About 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea

1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 143186212) has the molecular formula C26H39F4N5OS and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID143186212
Molecular FormulaC26H39F4N5OS
Molecular Weight545.69 g/mol
Exact Mass545.28
IUPAC Name1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESC[C@H]1C[C@@H](N(CCCN2CCCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C[C@]1(C)/C(=C/N)SCCN
InChIInChI=1S/C26H39F4N5OS/c1-18-14-20(16-25(18,2)23(17-32)37-13-8-31)35(12-5-11-34-9-3-4-10-34)24(36)33-19-6-7-22(27)21(15-19)26(28,29)30/h6-7,15,17-18,20H,3-5,8-14,16,31-32H2,1-2H3,(H,33,36)/b23-17-/t18-,20+,25-/m0/s1
InChIKeyDWBIEFMNCXUENL-HKWOVTEUSA-N
XLogP5.46
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea with MolForge

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Related Compounds

1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
CID 71108610
1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 71108898
1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
CID 142251175
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 162549656
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
CID 142251312
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
1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
CID 142251218
N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
CID 59681180
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
CID 67173732
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 59681039

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea (CID 143186212) is 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea is C[C@H]1C[C@@H](N(CCCN2CCCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C[C@]1(C)/C(=C/N)SCCN.
What is the InChIKey of 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is DWBIEFMNCXUENL-HKWOVTEUSA-N. The full InChI is InChI=1S/C26H39F4N5OS/c1-18-14-20(16-25(18,2)23(17-32)37-13-8-31)35(12-5-11-34-9-3-4-10-34)24(36)33-19-6-7-22(27)21(15-19)26(28,29)30/h6-7,15,17-18,20H,3-5,8-14,16,31-32H2,1-2H3,(H,33,36)/b23-17-/t18-,20+,25-/m0/s1.
What are the key properties of 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 545.69 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4S)-3-[(Z)-2-amino-1-(2-aminoethylsulfanyl)ethenyl]-3,4-dimethylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 143186212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).