2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C35H27ClF3NO4 — CID 66774416

IUPAC2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C35H27ClF3NO4/c36-30-17-16-26(35(37,38)39)21-29(30)31-18-19-32(44-31)33(41)40(20-6-9-23-7-2-1-3-8-23)22-24-12-14-25(15-13-24)27-10-4-5-11-28(27)34(42)43/h1-5,7-8,10-19,21H,6,9,20,22H2,(H,42,43)
InChIKeyBDGHJVAMXSGNOE-UHFFFAOYSA-N
MW618.05 g/mol
LogP9.26
Rot. Bonds10

About 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66774416) has the molecular formula C35H27ClF3NO4 and a molecular weight of 618.05 g/mol. Its IUPAC name is 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66774416
Molecular FormulaC35H27ClF3NO4
Molecular Weight618.05 g/mol
Exact Mass617.16
IUPAC Name2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C35H27ClF3NO4/c36-30-17-16-26(35(37,38)39)21-29(30)31-18-19-32(44-31)33(41)40(20-6-9-23-7-2-1-3-8-23)22-24-12-14-25(15-13-24)27-10-4-5-11-28(27)34(42)43/h1-5,7-8,10-19,21H,6,9,20,22H2,(H,42,43)
InChIKeyBDGHJVAMXSGNOE-UHFFFAOYSA-N
XLogP9.26
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.05
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66774416) is 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1.
What is the InChIKey of 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is BDGHJVAMXSGNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClF3NO4/c36-30-17-16-26(35(37,38)39)21-29(30)31-18-19-32(44-31)33(41)40(20-6-9-23-7-2-1-3-8-23)22-24-12-14-25(15-13-24)27-10-4-5-11-28(27)34(42)43/h1-5,7-8,10-19,21H,6,9,20,22H2,(H,42,43).
What are the key properties of 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 618.05 g/mol, XLogP of 9.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).