N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide

C29H28ClF2N3O5 — CID 11577778

IUPACN-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide
SMILESCc1cc(NC(=O)CCN2CCOCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C29H28ClF2N3O5/c1-18-12-23(33-27(36)6-7-35-8-10-39-11-9-35)3-4-25(18)34-28(37)17-40-26-5-2-20(30)15-24(26)29(38)19-13-21(31)16-22(32)14-19/h2-5,12-16H,6-11,17H2,1H3,(H,33,36)(H,34,37)
InChIKeyJSTRBBFHRKOOAS-UHFFFAOYSA-N
MW572.01 g/mol
LogP4.84
Rot. Bonds10

About N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide

N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide (PubChem CID 11577778) has the molecular formula C29H28ClF2N3O5 and a molecular weight of 572.01 g/mol. Its IUPAC name is N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide
PubChem CID11577778
Molecular FormulaC29H28ClF2N3O5
Molecular Weight572.01 g/mol
Exact Mass571.17
IUPAC NameN-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide
SMILESCc1cc(NC(=O)CCN2CCOCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C29H28ClF2N3O5/c1-18-12-23(33-27(36)6-7-35-8-10-39-11-9-35)3-4-25(18)34-28(37)17-40-26-5-2-20(30)15-24(26)29(38)19-13-21(31)16-22(32)14-19/h2-5,12-16H,6-11,17H2,1H3,(H,33,36)(H,34,37)
InChIKeyJSTRBBFHRKOOAS-UHFFFAOYSA-N
XLogP4.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.01
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2-(phenylcarbonyl)phenoxy)-N-phenylacetamide
CID 465669
2-[4-chloro-2-(3-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 9871406
Acetamide, 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]-
CID 11534399
7-fluoro-N-(1-((1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)methyl)piperidin-4-yl)-4-oxo-4H-chromene-2-carboxamide
CID 11554412
2-(2-benzoyl-4-chloro-phenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11562349
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
CID 11562925
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-(o-tolyl)acetamide
CID 11589736
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methyl-phenyl]acetamide
CID 11599169
2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11635009
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide
CID 11713996
2-[[2-(2-Acetyl-4-chloro-5-fluorophenoxy)acetyl]amino]benzoic acid
CID 16221158

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide (CID 11577778) is N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide is Cc1cc(NC(=O)CCN2CCOCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide?
The InChIKey is JSTRBBFHRKOOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O5/c1-18-12-23(33-27(36)6-7-35-8-10-39-11-9-35)3-4-25(18)34-28(37)17-40-26-5-2-20(30)15-24(26)29(38)19-13-21(31)16-22(32)14-19/h2-5,12-16H,6-11,17H2,1H3,(H,33,36)(H,34,37).
What are the key properties of N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide?
N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 572.01 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 11577778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).