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

C27H33Cl2FN4O — CID 11699265

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-chlorophenyl)-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(Cl)c4)C[C@H]23)CC1
InChIInChI=1S/C27H33Cl2FN4O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(30)23(29)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(28)16-19/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
InChIKeyFEOULTQKWJHGBV-AVPJRLCVSA-N
MW519.49 g/mol
LogP5.72
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-chlorophenyl)-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-chlorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11699265) has the molecular formula C27H33Cl2FN4O and a molecular weight of 519.49 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-chlorophenyl)-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-chlorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11699265
Molecular FormulaC27H33Cl2FN4O
Molecular Weight519.49 g/mol
Exact Mass518.20
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-chlorophenyl)-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(Cl)c4)C[C@H]23)CC1
InChIInChI=1S/C27H33Cl2FN4O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(30)23(29)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(28)16-19/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
InChIKeyFEOULTQKWJHGBV-AVPJRLCVSA-N
XLogP5.72
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-chlorophenyl)-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-chlorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11699265) is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)c4)C[C@H]23)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-chlorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is FEOULTQKWJHGBV-AVPJRLCVSA-N. The full InChI is InChI=1S/C27H33Cl2FN4O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(30)23(29)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(28)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-chlorophenyl)-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-chlorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 519.49 g/mol, XLogP of 5.72, 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-chlorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11699265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).