4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

C28H29FN4O5 — CID 11692122

IUPAC4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(C(=O)c2cc(COc3c(C)cccc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C28H29FN4O5/c1-18-6-5-7-20(26(30)34)25(18)38-17-19-10-11-22(29)21(16-19)27(35)32-12-14-33(15-13-32)28(36)31-23-8-3-4-9-24(23)37-2/h3-11,16H,12-15,17H2,1-2H3,(H2,30,34)(H,31,36)
InChIKeyJYUOPSIBXRYACR-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.81
Rot. Bonds7

About 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 11692122) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID11692122
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(C(=O)c2cc(COc3c(C)cccc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C28H29FN4O5/c1-18-6-5-7-20(26(30)34)25(18)38-17-19-10-11-22(29)21(16-19)27(35)32-12-14-33(15-13-32)28(36)31-23-8-3-4-9-24(23)37-2/h3-11,16H,12-15,17H2,1-2H3,(H2,30,34)(H,31,36)
InChIKeyJYUOPSIBXRYACR-UHFFFAOYSA-N
XLogP3.81
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2-carbamoyl-6-methoxyphenoxy)methyl]-2-fluorobenzoate
CID 58663013
2-[[4-fluoro-3-[4-(1-methylpiperidin-4-yl)sulfinylpiperazine-1-carbonyl]phenyl]methoxy]benzamide
CID 11649061
4-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24612351
2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
CID 25218494
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968
N-(2-methoxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112535
4-(2-fluorobenzoyl)-N-(2-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5028665
4-(2-aminoethyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 43252394
4-(2-hydroxyethyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 43393054
N-(2-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185460
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
4-(2,6-dimethylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113111831

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (CID 11692122) is 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1NC(=O)N1CCN(C(=O)c2cc(COc3c(C)cccc3C(N)=O)ccc2F)CC1.
What is the InChIKey of 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is JYUOPSIBXRYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-18-6-5-7-20(26(30)34)25(18)38-17-19-10-11-22(29)21(16-19)27(35)32-12-14-33(15-13-32)28(36)31-23-8-3-4-9-24(23)37-2/h3-11,16H,12-15,17H2,1-2H3,(H2,30,34)(H,31,36).
What are the key properties of 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).