N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide

C25H29F2N3O4 — CID 51931567

IUPACN-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)CCNC(=O)c2ccc(F)cc2F)c1C
InChIInChI=1S/C25H29F2N3O4/c1-16-5-3-7-22(17(16)2)29-23(31)15-30(14-19-6-4-12-34-19)24(32)10-11-28-25(33)20-9-8-18(26)13-21(20)27/h3,5,7-9,13,19H,4,6,10-12,14-15H2,1-2H3,(H,28,33)(H,29,31)/t19-/m0/s1
InChIKeyMEPMEQNZDZJCHK-IBGZPJMESA-N
MW473.52 g/mol
LogP3.35
Rot. Bonds9

About N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 51931567) has the molecular formula C25H29F2N3O4 and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID51931567
Molecular FormulaC25H29F2N3O4
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC NameN-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)CCNC(=O)c2ccc(F)cc2F)c1C
InChIInChI=1S/C25H29F2N3O4/c1-16-5-3-7-22(17(16)2)29-23(31)15-30(14-19-6-4-12-34-19)24(32)10-11-28-25(33)20-9-8-18(26)13-21(20)27/h3,5,7-9,13,19H,4,6,10-12,14-15H2,1-2H3,(H,28,33)(H,29,31)/t19-/m0/s1
InChIKeyMEPMEQNZDZJCHK-IBGZPJMESA-N
XLogP3.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 55406126
N-(2,3-dimethylphenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 41306981
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-difluorobenzamide
CID 26661170
N-[4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 24681937
2-[(2-chloro-4-fluorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 55558930
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55331500
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8002175
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
CID 51958283
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide
CID 55756885

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide (CID 51931567) is N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide is Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)CCNC(=O)c2ccc(F)cc2F)c1C.
What is the InChIKey of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is MEPMEQNZDZJCHK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29F2N3O4/c1-16-5-3-7-22(17(16)2)29-23(31)15-30(14-19-6-4-12-34-19)24(32)10-11-28-25(33)20-9-8-18(26)13-21(20)27/h3,5,7-9,13,19H,4,6,10-12,14-15H2,1-2H3,(H,28,33)(H,29,31)/t19-/m0/s1.
What are the key properties of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 473.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 51931567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).