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

C28H31FN4O3 — CID 11598355

IUPAC4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1C
InChIInChI=1S/C28H31FN4O3/c1-19-8-10-24(16-20(19)2)36-26-11-9-21(27(34)30-12-15-33-13-3-4-14-33)17-25(26)32-28(35)31-23-7-5-6-22(29)18-23/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyYZVSFYVDNCWGEI-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.70
Rot. Bonds8

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

4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11598355) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11598355
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1C
InChIInChI=1S/C28H31FN4O3/c1-19-8-10-24(16-20(19)2)36-26-11-9-21(27(34)30-12-15-33-13-3-4-14-33)17-25(26)32-28(35)31-23-7-5-6-22(29)18-23/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyYZVSFYVDNCWGEI-UHFFFAOYSA-N
XLogP5.70
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.70
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
1-(2-(4-Fluoro-3-methylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11648912
5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25266341
5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25267383
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methoxybenzoyl)amino]benzamide
CID 156145621
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11598355) is 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is YZVSFYVDNCWGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-19-8-10-24(16-20(19)2)36-26-11-9-21(27(34)30-12-15-33-13-3-4-14-33)17-25(26)32-28(35)31-23-7-5-6-22(29)18-23/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,30,34)(H2,31,32,35).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 490.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11598355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).