(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C32H41F3N2O6 — CID 58419703

IUPAC(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H41F3N2O6/c1-17-24-13-21(31(24,3)4)14-25(17)36-30(40)28-27(18(2)39)26(16-38)43-37(28)15-20-9-7-11-23(29(20)41-5)19-8-6-10-22(12-19)42-32(33,34)35/h6-12,17-18,21,24-28,38-39H,13-16H2,1-5H3,(H,36,40)/t17-,18-,21+,24+,25-,26-,27-,28-/m0/s1
InChIKeyNVADQXYDIIPUFQ-XRSKCHOISA-N
MW606.68 g/mol
LogP4.92
Rot. Bonds9

About (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419703) has the molecular formula C32H41F3N2O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419703
Molecular FormulaC32H41F3N2O6
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC Name(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H41F3N2O6/c1-17-24-13-21(31(24,3)4)14-25(17)36-30(40)28-27(18(2)39)26(16-38)43-37(28)15-20-9-7-11-23(29(20)41-5)19-8-6-10-22(12-19)42-32(33,34)35/h6-12,17-18,21,24-28,38-39H,13-16H2,1-5H3,(H,36,40)/t17-,18-,21+,24+,25-,26-,27-,28-/m0/s1
InChIKeyNVADQXYDIIPUFQ-XRSKCHOISA-N
XLogP4.92
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419703) is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is NVADQXYDIIPUFQ-XRSKCHOISA-N. The full InChI is InChI=1S/C32H41F3N2O6/c1-17-24-13-21(31(24,3)4)14-25(17)36-30(40)28-27(18(2)39)26(16-38)43-37(28)15-20-9-7-11-23(29(20)41-5)19-8-6-10-22(12-19)42-32(33,34)35/h6-12,17-18,21,24-28,38-39H,13-16H2,1-5H3,(H,36,40)/t17-,18-,21+,24+,25-,26-,27-,28-/m0/s1.
What are the key properties of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 606.68 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).