(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H33FN2O3 — CID 100515670

IUPAC(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H33FN2O3/c1-20(2)31-29(34)27(17-23-8-6-5-7-9-23)32(18-24-10-12-25(30)13-11-24)28(33)19-35-26-15-21(3)14-22(4)16-26/h5-16,20,27H,17-19H2,1-4H3,(H,31,34)/t27-/m1/s1
InChIKeyJXXNNVGZJMQYJC-HHHXNRCGSA-N
MW476.59 g/mol
LogP4.99
Rot. Bonds10

About (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100515670) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100515670
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H33FN2O3/c1-20(2)31-29(34)27(17-23-8-6-5-7-9-23)32(18-24-10-12-25(30)13-11-24)28(33)19-35-26-15-21(3)14-22(4)16-26/h5-16,20,27H,17-19H2,1-4H3,(H,31,34)/t27-/m1/s1
InChIKeyJXXNNVGZJMQYJC-HHHXNRCGSA-N
XLogP4.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257185
(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516282
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100537959
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133228401
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543665
(2S)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662037
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517429
2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262315
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688607
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512010
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132614376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100515670) is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is JXXNNVGZJMQYJC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-20(2)31-29(34)27(17-23-8-6-5-7-9-23)32(18-24-10-12-25(30)13-11-24)28(33)19-35-26-15-21(3)14-22(4)16-26/h5-16,20,27H,17-19H2,1-4H3,(H,31,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 476.59 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100515670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).