(3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide

C19H22FN3O2 — CID 124886063

IUPAC(3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide
SMILESCC(=O)Nc1ccc(C)c(N[C@@H](C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C19H22FN3O2/c1-12-7-8-17(22-14(3)24)11-18(12)21-13(2)9-19(25)23-16-6-4-5-15(20)10-16/h4-8,10-11,13,21H,9H2,1-3H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyJCXFWVSRAXOMON-ZDUSSCGKSA-N
MW343.40 g/mol
LogP3.92
Rot. Bonds6

About (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide

(3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide (PubChem CID 124886063) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide
PubChem CID124886063
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide
SMILESCC(=O)Nc1ccc(C)c(N[C@@H](C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C19H22FN3O2/c1-12-7-8-17(22-14(3)24)11-18(12)21-13(2)9-19(25)23-16-6-4-5-15(20)10-16/h4-8,10-11,13,21H,9H2,1-3H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyJCXFWVSRAXOMON-ZDUSSCGKSA-N
XLogP3.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-acetamido-2-methylphenyl)-3-methylbutanamide
CID 47191002
3-(4-acetamidoanilino)-N-(3-fluorophenyl)propanamide
CID 109041254
N-(5-acetamido-2-methylphenyl)-2-(3-fluorophenoxy)propanamide
CID 86986176
N-(3,4-dimethylphenyl)-2-(3-fluoroanilino)acetamide
CID 9098883
5-(5-acetamido-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62964215
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(3-fluorophenyl)acetamide
CID 31418097
N-[4-methyl-3-[1-(3-methylphenyl)ethylamino]phenyl]acetamide
CID 43789836
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
N-[3-[[2-(3-fluorophenyl)acetyl]amino]-4-methylphenyl]propanamide
CID 46467166
N-[3-[4-(furan-2-yl)butan-2-ylamino]-4-methylphenyl]acetamide
CID 43739655
N'-(4-bromo-3-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108956592
N-(3-fluorophenyl)-3-(4-methylanilino)propanamide
CID 109034497

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide?
The IUPAC name of (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide (CID 124886063) is (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide.
What is the SMILES notation for (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide?
The canonical SMILES for (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide is CC(=O)Nc1ccc(C)c(N[C@@H](C)CC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide?
The InChIKey is JCXFWVSRAXOMON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-12-7-8-17(22-14(3)24)11-18(12)21-13(2)9-19(25)23-16-6-4-5-15(20)10-16/h4-8,10-11,13,21H,9H2,1-3H3,(H,22,24)(H,23,25)/t13-/m0/s1.
What are the key properties of (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide?
(3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide has a molecular weight of 343.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-acetamido-2-methylanilino)-N-(3-fluorophenyl)butanamide is sourced from PubChem (CID 124886063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).