N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide

C24H29FN2O4 — CID 56774643

IUPACN-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1
InChIInChI=1S/C24H29FN2O4/c1-24(2,3)12-21(28)26-18-10-8-16(9-11-18)23(30)20-14-31-15-22(29)27(20)13-17-6-4-5-7-19(17)25/h4-11,20,23,30H,12-15H2,1-3H3,(H,26,28)/t20-,23-/m1/s1
InChIKeyFWXQZQOYGPQFJV-NFBKMPQASA-N
MW428.50 g/mol
LogP3.66
Rot. Bonds6

About N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide

N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 56774643) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide
PubChem CID56774643
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC NameN-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1
InChIInChI=1S/C24H29FN2O4/c1-24(2,3)12-21(28)26-18-10-8-16(9-11-18)23(30)20-14-31-15-22(29)27(20)13-17-6-4-5-7-19(17)25/h4-11,20,23,30H,12-15H2,1-3H3,(H,26,28)/t20-,23-/m1/s1
InChIKeyFWXQZQOYGPQFJV-NFBKMPQASA-N
XLogP3.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide (CID 56774643) is N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1.
What is the InChIKey of N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is FWXQZQOYGPQFJV-NFBKMPQASA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-24(2,3)12-21(28)26-18-10-8-16(9-11-18)23(30)20-14-31-15-22(29)27(20)13-17-6-4-5-7-19(17)25/h4-11,20,23,30H,12-15H2,1-3H3,(H,26,28)/t20-,23-/m1/s1.
What are the key properties of N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide?
N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 428.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 56774643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).