3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C26H24ClFN4O2 — CID 11420203

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIInChI=1S/C26H24ClFN4O2/c27-24-15-21(6-9-25(24)28)30-26(34)32(13-12-31-11-10-23(33)17-31)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-29/h1-9,14-15,23,33H,10-13,17H2,(H,30,34)/t23-/m1/s1
InChIKeyWOXBARSAGMGXSF-HSZRJFAPSA-N
MW478.96 g/mol
LogP5.12
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 11420203) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
PubChem CID11420203
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIInChI=1S/C26H24ClFN4O2/c27-24-15-21(6-9-25(24)28)30-26(34)32(13-12-31-11-10-23(33)17-31)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-29/h1-9,14-15,23,33H,10-13,17H2,(H,30,34)/t23-/m1/s1
InChIKeyWOXBARSAGMGXSF-HSZRJFAPSA-N
XLogP5.12
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 11420203) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The InChIKey is WOXBARSAGMGXSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c27-24-15-21(6-9-25(24)28)30-26(34)32(13-12-31-11-10-23(33)17-31)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-29/h1-9,14-15,23,33H,10-13,17H2,(H,30,34)/t23-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 478.96 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 11420203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).