[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

C23H27FN2O3S — CID 42168637

IUPAC[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3F)C2)cc1
InChIInChI=1S/C23H27FN2O3S/c1-28-18-6-8-19(9-7-18)30-20-14-22(23(27)25-10-12-29-13-11-25)26(16-20)15-17-4-2-3-5-21(17)24/h2-9,20,22H,10-16H2,1H3/t20-,22+/m1/s1
InChIKeyTWAFHRTYGCIBQZ-IRLDBZIGSA-N
MW430.55 g/mol
LogP3.43
Rot. Bonds6

About [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 42168637) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID42168637
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3F)C2)cc1
InChIInChI=1S/C23H27FN2O3S/c1-28-18-6-8-19(9-7-18)30-20-14-22(23(27)25-10-12-29-13-11-25)26(16-20)15-17-4-2-3-5-21(17)24/h2-9,20,22H,10-16H2,1H3/t20-,22+/m1/s1
InChIKeyTWAFHRTYGCIBQZ-IRLDBZIGSA-N
XLogP3.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 42168637) is [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3F)C2)cc1.
What is the InChIKey of [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is TWAFHRTYGCIBQZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-28-18-6-8-19(9-7-18)30-20-14-22(23(27)25-10-12-29-13-11-25)26(16-20)15-17-4-2-3-5-21(17)24/h2-9,20,22H,10-16H2,1H3/t20-,22+/m1/s1.
What are the key properties of [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 430.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42168637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).