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

C27H28F2N4O3 — CID 11648912

IUPAC4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)ccc1F
InChIInChI=1S/C27H28F2N4O3/c1-18-15-22(8-9-23(18)29)36-25-10-7-19(26(34)30-11-14-33-12-2-3-13-33)16-24(25)32-27(35)31-21-6-4-5-20(28)17-21/h4-10,15-17H,2-3,11-14H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeySUXUDRZHKMVXQJ-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.54
Rot. Bonds8

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

4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11648912) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11648912
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)ccc1F
InChIInChI=1S/C27H28F2N4O3/c1-18-15-22(8-9-23(18)29)36-25-10-7-19(26(34)30-11-14-33-12-2-3-13-33)16-24(25)32-27(35)31-21-6-4-5-20(28)17-21/h4-10,15-17H,2-3,11-14H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeySUXUDRZHKMVXQJ-UHFFFAOYSA-N
XLogP5.54
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 9871831
4-{[(2S,4S)-4-fluoro-1-{2-[3-methoxy-4-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]acetyl}pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647823
4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647822
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11648912) is 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is SUXUDRZHKMVXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-18-15-22(8-9-23(18)29)36-25-10-7-19(26(34)30-11-14-33-12-2-3-13-33)16-24(25)32-27(35)31-21-6-4-5-20(28)17-21/h4-10,15-17H,2-3,11-14H2,1H3,(H,30,34)(H2,31,32,35).
What are the key properties of 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 494.54 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11648912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).