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

C27H34ClFN4O — CID 11648753

IUPAC3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccccc4)C[C@H]23)CC1
InChIInChI=1S/C27H34ClFN4O/c1-31-14-16-32(17-15-31)12-5-13-33(26(34)30-21-8-9-24(29)23(28)18-21)25-10-11-27(19-22(25)27)20-6-3-2-4-7-20/h2-4,6-9,18,22,25H,5,10-17,19H2,1H3,(H,30,34)/t22-,25-,27-/m1/s1
InChIKeyOTUYJHFHWAHNGR-AVPJRLCVSA-N
MW485.05 g/mol
LogP5.07
Rot. Bonds7

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

3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 11648753) has the molecular formula C27H34ClFN4O and a molecular weight of 485.05 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea
PubChem CID11648753
Molecular FormulaC27H34ClFN4O
Molecular Weight485.05 g/mol
Exact Mass484.24
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccccc4)C[C@H]23)CC1
InChIInChI=1S/C27H34ClFN4O/c1-31-14-16-32(17-15-31)12-5-13-33(26(34)30-21-8-9-24(29)23(28)18-21)25-10-11-27(19-22(25)27)20-6-3-2-4-7-20/h2-4,6-9,18,22,25H,5,10-17,19H2,1H3,(H,30,34)/t22-,25-,27-/m1/s1
InChIKeyOTUYJHFHWAHNGR-AVPJRLCVSA-N
XLogP5.07
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(tert-butyl)phenyl]-N'-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]urea
CID 2810581
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
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-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 11655701
1-(3-Chloro-4-fluorophenyl)-3-{7-[(ethylcarbamoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl}-3-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 11656805
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]methanesulfonamide
CID 11678666

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea (CID 11648753) is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccccc4)C[C@H]23)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea?
The InChIKey is OTUYJHFHWAHNGR-AVPJRLCVSA-N. The full InChI is InChI=1S/C27H34ClFN4O/c1-31-14-16-32(17-15-31)12-5-13-33(26(34)30-21-8-9-24(29)23(28)18-21)25-10-11-27(19-22(25)27)20-6-3-2-4-7-20/h2-4,6-9,18,22,25H,5,10-17,19H2,1H3,(H,30,34)/t22-,25-,27-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 485.05 g/mol, XLogP of 5.07, 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-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-phenyl-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 11648753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).