3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C27H33ClF2N4O — CID 11518999

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(F)c4)C[C@H]23)CC1
InChIInChI=1S/C27H33ClF2N4O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(30)23(28)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(29)16-19/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
InChIKeyQJCAUKKFSSKTHR-AVPJRLCVSA-N
MW503.04 g/mol
LogP5.21
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11518999) has the molecular formula C27H33ClF2N4O and a molecular weight of 503.04 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11518999
Molecular FormulaC27H33ClF2N4O
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(F)c4)C[C@H]23)CC1
InChIInChI=1S/C27H33ClF2N4O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(30)23(28)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(29)16-19/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
InChIKeyQJCAUKKFSSKTHR-AVPJRLCVSA-N
XLogP5.21
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea with MolForge

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Related Compounds

1-(1-(4,4-Bis(4-fluorophenyl)butyl)-4-piperidinyl)-5-chloro-1,3-dihydro-2H-benzimidazol-2-one
CID 65449
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl)-N-[4-(4-methyl-1-piperazinyl)butyl]-urea
CID 10128900
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-piperidin-1-ylethyl)urea
CID 10195637
1-[(1S,2R,5S)-5-(4-Cyano-phenyl)-bicyclo[3.1.0]hex-2-yl]-3-(3,5-dichloro-phenyl)-1-(2-pyrrolidin-1-yl-ethyl)-urea
CID 10195667
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[2-[4-(2-methylpropyl)-1-piperazinyl]ethyl]urea
CID 10239907
3-(3-Chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
CID 10301472
1-((1S,2R,5S)-5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea
CID 11238080
1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11396966
1-((1S,2R,5S)-5-(3-aminophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea
CID 11511671
N-[3-[trans-4-[[[(3-chloro-4-fluorophenyl)amino]carbonyl][3-(4-methyl-1-piperazinyl)propyl]amino]bicyclo[3.1.0]hex-1-yl]-phenyl]acetamide
CID 11584710
N-(7-(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)ureido)-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 11627700
3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)-1-((1S,2R,5S)-5-phenylbicyclo[3.1.0]hexan-2-yl)urea
CID 11648753

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11518999) is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(F)c4)C[C@H]23)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is QJCAUKKFSSKTHR-AVPJRLCVSA-N. The full InChI is InChI=1S/C27H33ClF2N4O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(30)23(28)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(29)16-19/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 503.04 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11518999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).