4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H26F2N4O3 — CID 11627122

IUPAC4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(Nc1cccc(F)c1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C26H26F2N4O3/c27-19-5-3-7-21(16-19)30-26(34)31-23-15-18(25(33)29-11-14-32-12-1-2-13-32)9-10-24(23)35-22-8-4-6-20(28)17-22/h3-10,15-17H,1-2,11-14H2,(H,29,33)(H2,30,31,34)
InChIKeyQXGAUBMIKBEJAL-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.23
Rot. Bonds8

About 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11627122) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11627122
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(Nc1cccc(F)c1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C26H26F2N4O3/c27-19-5-3-7-21(16-19)30-26(34)31-23-15-18(25(33)29-11-14-32-12-1-2-13-32)9-10-24(23)35-22-8-4-6-20(28)17-22/h3-10,15-17H,1-2,11-14H2,(H,29,33)(H2,30,31,34)
InChIKeyQXGAUBMIKBEJAL-UHFFFAOYSA-N
XLogP5.23
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-(4-Fluoro-3-methylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11648912
3-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-methyl-benzamide
CID 10310634
1-(2-(3,4-Dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-phenylurea
CID 11236807
1-(4-Bromophenyl)-3-(2-(3,4-dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)urea
CID 11563017
1-(2-(3,4-Dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(4-phenoxyphenyl)urea
CID 11563153
1-(5-((2-(Pyrrolidin-1-yl)ethyl)carbamoyl)-2-(m-tolyloxy)phenyl)-3-(3-fluorophenyl)urea
CID 11583747
4-(3,4-dimethylphenoxy)-3-(3-phenylpropanamido)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11583925
4-(naphthalen-2-yloxy)-3-(3-phenylpropanamido)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11591542
1-(2-(3,4-Dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11598355
3-cinnamamido-4-(3,4-dimethylphenoxy)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11620005
1-(2-Chlorophenyl)-3-(2-(3,4-dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)urea
CID 11641948
1-(5-((2-(Pyrrolidin-1-yl)ethyl)carbamoyl)-2-(p-tolyloxy)phenyl)-3-(3-fluorophenyl)urea
CID 11677277

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11627122) is 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(Nc1cccc(F)c1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is QXGAUBMIKBEJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c27-19-5-3-7-21(16-19)30-26(34)31-23-15-18(25(33)29-11-14-32-12-1-2-13-32)9-10-24(23)35-22-8-4-6-20(28)17-22/h3-10,15-17H,1-2,11-14H2,(H,29,33)(H2,30,31,34).
What are the key properties of 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 480.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11627122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).