N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide

C32H31F3N2O4S — CID 102457948

IUPACN-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)O[C@@H](C(N)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H31F3N2O4S/c1-29(2)40-27(30(36,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(41-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-42(38,39)32(33,34)35/h3-22,27-28,37H,36H2,1-2H3/t27-,28-/m1/s1
InChIKeyDXRZYBKEHWFDMF-VSGBNLITSA-N
MW596.67 g/mol
LogP5.79
Rot. Bonds8

About N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide

N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 102457948) has the molecular formula C32H31F3N2O4S and a molecular weight of 596.67 g/mol. Its IUPAC name is N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID102457948
Molecular FormulaC32H31F3N2O4S
Molecular Weight596.67 g/mol
Exact Mass596.20
IUPAC NameN-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)O[C@@H](C(N)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H31F3N2O4S/c1-29(2)40-27(30(36,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(41-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-42(38,39)32(33,34)35/h3-22,27-28,37H,36H2,1-2H3/t27-,28-/m1/s1
InChIKeyDXRZYBKEHWFDMF-VSGBNLITSA-N
XLogP5.79
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (CID 102457948) is N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is CC1(C)O[C@@H](C(N)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is DXRZYBKEHWFDMF-VSGBNLITSA-N. The full InChI is InChI=1S/C32H31F3N2O4S/c1-29(2)40-27(30(36,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(41-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-42(38,39)32(33,34)35/h3-22,27-28,37H,36H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 596.67 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 102457948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).