(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C27H28FIN2O3 — CID 100511520

IUPAC(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C27H28FIN2O3/c1-19(2)30-27(33)25(16-20-8-4-3-5-9-20)31(17-21-10-6-7-11-24(21)28)26(32)18-34-23-14-12-22(29)13-15-23/h3-15,19,25H,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyJEGUAXXBFPVPFN-VWLOTQADSA-N
MW574.43 g/mol
LogP4.97
Rot. Bonds10

About (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100511520) has the molecular formula C27H28FIN2O3 and a molecular weight of 574.43 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100511520
Molecular FormulaC27H28FIN2O3
Molecular Weight574.43 g/mol
Exact Mass574.11
IUPAC Name(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C27H28FIN2O3/c1-19(2)30-27(33)25(16-20-8-4-3-5-9-20)31(17-21-10-6-7-11-24(21)28)26(32)18-34-23-14-12-22(29)13-15-23/h3-15,19,25H,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyJEGUAXXBFPVPFN-VWLOTQADSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512010
2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262340
2-[[2-(4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262338
2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262645
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262570
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133233830
2-[[2-(2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262421
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133234091
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172441
2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195357
2-[(2-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262661
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100511520) is (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is JEGUAXXBFPVPFN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28FIN2O3/c1-19(2)30-27(33)25(16-20-8-4-3-5-9-20)31(17-21-10-6-7-11-24(21)28)26(32)18-34-23-14-12-22(29)13-15-23/h3-15,19,25H,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 574.43 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100511520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).