N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide

C30H35FN4O2 — CID 152523189

IUPACN-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cc(N4CCCC4)ccc3F)ccc2C)cc1
InChIInChI=1S/C30H35FN4O2/c1-4-34(5-2)20-22-9-11-23(12-10-22)29(36)33-28-18-24(13-8-21(28)3)32-30(37)26-19-25(14-15-27(26)31)35-16-6-7-17-35/h8-15,18-19H,4-7,16-17,20H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyYHYWNLJRXZFDAF-UHFFFAOYSA-N
MW502.63 g/mol
LogP6.08
Rot. Bonds9

About N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide

N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide (PubChem CID 152523189) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide
PubChem CID152523189
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC NameN-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cc(N4CCCC4)ccc3F)ccc2C)cc1
InChIInChI=1S/C30H35FN4O2/c1-4-34(5-2)20-22-9-11-23(12-10-22)29(36)33-28-18-24(13-8-21(28)3)32-30(37)26-19-25(14-15-27(26)31)35-16-6-7-17-35/h8-15,18-19H,4-7,16-17,20H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyYHYWNLJRXZFDAF-UHFFFAOYSA-N
XLogP6.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 174437444
N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide
CID 22291010
3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide
CID 22291023
3-[4-(diethylaminomethyl)anilino]-4-methyl-N-(3-morpholin-4-ylphenyl)benzamide
CID 70208034
N-[4-[[4-(diethylaminomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765297
3-(diethylsulfamoyl)-4-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 26654935
N-(2,5-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282282
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
N-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]-4-piperidin-1-ylbenzamide
CID 131927952
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
3-[(2-fluorobenzoyl)amino]-4-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzamide
CID 78878150
4-(diethylaminomethyl)-N-[2-methyl-5-(2-piperidin-2-yl-2H-pyridin-1-yl)phenyl]benzamide
CID 141019887

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide (CID 152523189) is N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide is CCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cc(N4CCCC4)ccc3F)ccc2C)cc1.
What is the InChIKey of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide?
The InChIKey is YHYWNLJRXZFDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-4-34(5-2)20-22-9-11-23(12-10-22)29(36)33-28-18-24(13-8-21(28)3)32-30(37)26-19-25(14-15-27(26)31)35-16-6-7-17-35/h8-15,18-19H,4-7,16-17,20H2,1-3H3,(H,32,37)(H,33,36).
What are the key properties of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide?
N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide has a molecular weight of 502.63 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 152523189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).