4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C26H35FN2O4 — CID 143814114

IUPAC4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCC[C@@H](C)N(C(=O)c1ccc(-c2cc(C(=O)CN)ccc2F)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H35FN2O4/c1-6-18(4)29(17(2)3)26(31)20-8-10-21(25(15-20)33-13-7-12-32-5)22-14-19(24(30)16-28)9-11-23(22)27/h8-11,14-15,17-18H,6-7,12-13,16,28H2,1-5H3/t18-/m1/s1
InChIKeyLJVSLJIVYBNHRS-GOSISDBHSA-N
MW458.57 g/mol
LogP4.70
Rot. Bonds12

About 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 143814114) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID143814114
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCC[C@@H](C)N(C(=O)c1ccc(-c2cc(C(=O)CN)ccc2F)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H35FN2O4/c1-6-18(4)29(17(2)3)26(31)20-8-10-21(25(15-20)33-13-7-12-32-5)22-14-19(24(30)16-28)9-11-23(22)27/h8-11,14-15,17-18H,6-7,12-13,16,28H2,1-5H3/t18-/m1/s1
InChIKeyLJVSLJIVYBNHRS-GOSISDBHSA-N
XLogP4.70
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814300
4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814324
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde
CID 143814133
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
4-(3-chloro-2-fluorophenyl)-3-(3-methoxypropoxy)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 42634826
N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
CID 143729554
4-fluoro-N-(2-methoxyethyl)-3-methyl-N-pentan-3-ylbenzamide
CID 63213062
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143814258

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 143814114) is 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is CC[C@@H](C)N(C(=O)c1ccc(-c2cc(C(=O)CN)ccc2F)c(OCCCOC)c1)C(C)C.
What is the InChIKey of 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is LJVSLJIVYBNHRS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-6-18(4)29(17(2)3)26(31)20-8-10-21(25(15-20)33-13-7-12-32-5)22-14-19(24(30)16-28)9-11-23(22)27/h8-11,14-15,17-18H,6-7,12-13,16,28H2,1-5H3/t18-/m1/s1.
What are the key properties of 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 458.57 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 143814114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).