(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C19H15F3N2O4S — CID 32767074

IUPAC(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C19H15F3N2O4S/c20-11-3-1-10(2-4-11)7-16-18(26)24-13(9-29-16)17(25)23-12-5-6-14-15(8-12)28-19(21,22)27-14/h1-6,8,13,16H,7,9H2,(H,23,25)(H,24,26)/t13-,16+/m0/s1
InChIKeyIEMLUPNKGNZMRQ-XJKSGUPXSA-N
MW424.40 g/mol
LogP2.93
Rot. Bonds4

About (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 32767074) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID32767074
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C19H15F3N2O4S/c20-11-3-1-10(2-4-11)7-16-18(26)24-13(9-29-16)17(25)23-12-5-6-14-15(8-12)28-19(21,22)27-14/h1-6,8,13,16H,7,9H2,(H,23,25)(H,24,26)/t13-,16+/m0/s1
InChIKeyIEMLUPNKGNZMRQ-XJKSGUPXSA-N
XLogP2.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-fluoro-3-(methanesulfonamido)phenyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24677287
(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933187
(3R,6R)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933184
N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24621420
N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide
CID 24653877
N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24653802
N-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine-3-carboxamide;hydrochloride
CID 119693674
(3S,6S)-N-(9H-fluoren-2-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975905
N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24675722
(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975183
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenoxy)acetamide
CID 7817876

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 32767074) is (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is IEMLUPNKGNZMRQ-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c20-11-3-1-10(2-4-11)7-16-18(26)24-13(9-29-16)17(25)23-12-5-6-14-15(8-12)28-19(21,22)27-14/h1-6,8,13,16H,7,9H2,(H,23,25)(H,24,26)/t13-,16+/m0/s1.
What are the key properties of (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 424.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 32767074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).