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

C28H33ClF4N4O2 — CID 11692643

IUPAC3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(OC(F)(F)F)c4)C[C@H]23)CC1
InChIInChI=1S/C28H33ClF4N4O2/c1-35-12-14-36(15-13-35)10-3-11-37(26(38)34-20-6-7-24(30)23(29)17-20)25-8-9-27(18-22(25)27)19-4-2-5-21(16-19)39-28(31,32)33/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,34,38)/t22-,25-,27-/m1/s1
InChIKeyIBFYJOJEMNPWGW-AVPJRLCVSA-N
MW569.04 g/mol
LogP5.97
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 11692643) has the molecular formula C28H33ClF4N4O2 and a molecular weight of 569.04 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
PubChem CID11692643
Molecular FormulaC28H33ClF4N4O2
Molecular Weight569.04 g/mol
Exact Mass568.22
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(OC(F)(F)F)c4)C[C@H]23)CC1
InChIInChI=1S/C28H33ClF4N4O2/c1-35-12-14-36(15-13-35)10-3-11-37(26(38)34-20-6-7-24(30)23(29)17-20)25-8-9-27(18-22(25)27)19-4-2-5-21(16-19)39-28(31,32)33/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,34,38)/t22-,25-,27-/m1/s1
InChIKeyIBFYJOJEMNPWGW-AVPJRLCVSA-N
XLogP5.97
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea (CID 11692643) is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(OC(F)(F)F)c4)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-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea?
The InChIKey is IBFYJOJEMNPWGW-AVPJRLCVSA-N. The full InChI is InChI=1S/C28H33ClF4N4O2/c1-35-12-14-36(15-13-35)10-3-11-37(26(38)34-20-6-7-24(30)23(29)17-20)25-8-9-27(18-22(25)27)19-4-2-5-21(16-19)39-28(31,32)33/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,34,38)/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-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 569.04 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 11692643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).