(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

C25H24F2N2O5 — CID 24513090

IUPAC(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCOc1ccc(-c2cc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)ccc2OC(F)F)cc1
InChIInChI=1S/C25H24F2N2O5/c1-14(29-23(31)18-5-3-4-6-19(18)24(29)32)22(30)28-16-9-12-21(34-25(26)27)20(13-16)15-7-10-17(33-2)11-8-15/h3-4,7-14,18-19,25H,5-6H2,1-2H3,(H,28,30)/t14-,18?,19?/m0/s1
InChIKeyKZOLLDNCSQAWLH-YCMKEVRSSA-N
MW470.47 g/mol
LogP4.24
Rot. Bonds7

About (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (PubChem CID 24513090) has the molecular formula C25H24F2N2O5 and a molecular weight of 470.47 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
PubChem CID24513090
Molecular FormulaC25H24F2N2O5
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Name(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCOc1ccc(-c2cc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)ccc2OC(F)F)cc1
InChIInChI=1S/C25H24F2N2O5/c1-14(29-23(31)18-5-3-4-6-19(18)24(29)32)22(30)28-16-9-12-21(34-25(26)27)20(13-16)15-7-10-17(33-2)11-8-15/h3-4,7-14,18-19,25H,5-6H2,1-2H3,(H,28,30)/t14-,18?,19?/m0/s1
InChIKeyKZOLLDNCSQAWLH-YCMKEVRSSA-N
XLogP4.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 51939888
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylbutanamide
CID 24576079
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide
CID 98443174
N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932277
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 6590995
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 2091161
2-chloro-N-[(2S)-1-[4-(difluoromethoxy)-3-(4-methoxyphenyl)anilino]-1-oxopropan-2-yl]benzamide
CID 24576064
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 7611381
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-fluoro-4-methoxybenzamide
CID 24513384
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 46813370
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (CID 24513090) is (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is COc1ccc(-c2cc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)ccc2OC(F)F)cc1.
What is the InChIKey of (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The InChIKey is KZOLLDNCSQAWLH-YCMKEVRSSA-N. The full InChI is InChI=1S/C25H24F2N2O5/c1-14(29-23(31)18-5-3-4-6-19(18)24(29)32)22(30)28-16-9-12-21(34-25(26)27)20(13-16)15-7-10-17(33-2)11-8-15/h3-4,7-14,18-19,25H,5-6H2,1-2H3,(H,28,30)/t14-,18?,19?/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide has a molecular weight of 470.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 24513090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).