3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide

C24H26F7N3O2 — CID 130328107

IUPAC3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide
SMILESCCCN(C(=O)c1cccc(NCCC(N)=O)c1)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C24H26F7N3O2/c1-4-10-34(21(36)16-6-5-7-18(13-16)33-9-8-19(32)35)20-14(2)11-17(12-15(20)3)22(25,23(26,27)28)24(29,30)31/h5-7,11-13,33H,4,8-10H2,1-3H3,(H2,32,35)
InChIKeyUJAFCXQSCGAKJN-UHFFFAOYSA-N
MW521.48 g/mol
LogP5.94
Rot. Bonds9

About 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide

3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide (PubChem CID 130328107) has the molecular formula C24H26F7N3O2 and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide
PubChem CID130328107
Molecular FormulaC24H26F7N3O2
Molecular Weight521.48 g/mol
Exact Mass521.19
IUPAC Name3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide
SMILESCCCN(C(=O)c1cccc(NCCC(N)=O)c1)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C24H26F7N3O2/c1-4-10-34(21(36)16-6-5-7-18(13-16)33-9-8-19(32)35)20-14(2)11-17(12-15(20)3)22(25,23(26,27)28)24(29,30)31/h5-7,11-13,33H,4,8-10H2,1-3H3,(H2,32,35)
InChIKeyUJAFCXQSCGAKJN-UHFFFAOYSA-N
XLogP5.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 146384108
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
CID 58297491
3-[(3-amino-3-oxopropyl)amino]benzamide
CID 107811145
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide
CID 174631432
3-[2-(diethylamino)ethylamino]benzamide
CID 107811316
methyl 3-[[3-(dipropylamino)-3-oxopropyl]amino]benzoate
CID 109033062
3-(3-methoxyanilino)propanamide
CID 43131962
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 58297480
methyl 3-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate
CID 58297506

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide?
The IUPAC name of 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide (CID 130328107) is 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide.
What is the SMILES notation for 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide?
The canonical SMILES for 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide is CCCN(C(=O)c1cccc(NCCC(N)=O)c1)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide?
The InChIKey is UJAFCXQSCGAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F7N3O2/c1-4-10-34(21(36)16-6-5-7-18(13-16)33-9-8-19(32)35)20-14(2)11-17(12-15(20)3)22(25,23(26,27)28)24(29,30)31/h5-7,11-13,33H,4,8-10H2,1-3H3,(H2,32,35).
What are the key properties of 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide?
3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide has a molecular weight of 521.48 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide is sourced from PubChem (CID 130328107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).