1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide

C32H30F3NO5S — CID 15347760

IUPAC1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide
SMILESCC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H30F3NO5S/c1-29(2)40-27(28(41-29)31(37,25-19-11-5-12-20-25)26-21-13-6-14-22-26)30(23-15-7-3-8-16-23,24-17-9-4-10-18-24)36-42(38,39)32(33,34)35/h3-22,27-28,36-37H,1-2H3/t27-,28-/m1/s1
InChIKeyWOIYZKYLLJYEDL-VSGBNLITSA-N
MW597.66 g/mol
LogP5.83
Rot. Bonds8

About 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide

1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide (PubChem CID 15347760) has the molecular formula C32H30F3NO5S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide
PubChem CID15347760
Molecular FormulaC32H30F3NO5S
Molecular Weight597.66 g/mol
Exact Mass597.18
IUPAC Name1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide
SMILESCC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H30F3NO5S/c1-29(2)40-27(28(41-29)31(37,25-19-11-5-12-20-25)26-21-13-6-14-22-26)30(23-15-7-3-8-16-23,24-17-9-4-10-18-24)36-42(38,39)32(33,34)35/h3-22,27-28,36-37H,1-2H3/t27-,28-/m1/s1
InChIKeyWOIYZKYLLJYEDL-VSGBNLITSA-N
XLogP5.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide (CID 15347760) is 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide is CC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide?
The InChIKey is WOIYZKYLLJYEDL-VSGBNLITSA-N. The full InChI is InChI=1S/C32H30F3NO5S/c1-29(2)40-27(28(41-29)31(37,25-19-11-5-12-20-25)26-21-13-6-14-22-26)30(23-15-7-3-8-16-23,24-17-9-4-10-18-24)36-42(38,39)32(33,34)35/h3-22,27-28,36-37H,1-2H3/t27-,28-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide?
1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide has a molecular weight of 597.66 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]methanesulfonamide is sourced from PubChem (CID 15347760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).