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

C36H40F3N3O4S — CID 102457950

IUPACN-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)NCNC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(NS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40F3N3O4S/c1-26(2)40-25-41-34(27-17-9-5-10-18-27,28-19-11-6-12-20-28)31-32(46-33(3,4)45-31)35(29-21-13-7-14-22-29,30-23-15-8-16-24-30)42-47(43,44)36(37,38)39/h5-24,26,31-32,40-42H,25H2,1-4H3/t31-,32-/m1/s1
InChIKeyAVOCMRSSKQGTDT-ROJLCIKYSA-N
MW667.79 g/mol
LogP6.38
Rot. Bonds12

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

N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 102457950) has the molecular formula C36H40F3N3O4S and a molecular weight of 667.79 g/mol. Its IUPAC name is N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID102457950
Molecular FormulaC36H40F3N3O4S
Molecular Weight667.79 g/mol
Exact Mass667.27
IUPAC NameN-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)NCNC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(NS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40F3N3O4S/c1-26(2)40-25-41-34(27-17-9-5-10-18-27,28-19-11-6-12-20-28)31-32(46-33(3,4)45-31)35(29-21-13-7-14-22-29,30-23-15-8-16-24-30)42-47(43,44)36(37,38)39/h5-24,26,31-32,40-42H,25H2,1-4H3/t31-,32-/m1/s1
InChIKeyAVOCMRSSKQGTDT-ROJLCIKYSA-N
XLogP6.38
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (CID 102457950) is N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is CC(C)NCNC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(NS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AVOCMRSSKQGTDT-ROJLCIKYSA-N. The full InChI is InChI=1S/C36H40F3N3O4S/c1-26(2)40-25-41-34(27-17-9-5-10-18-27,28-19-11-6-12-20-28)31-32(46-33(3,4)45-31)35(29-21-13-7-14-22-29,30-23-15-8-16-24-30)42-47(43,44)36(37,38)39/h5-24,26,31-32,40-42H,25H2,1-4H3/t31-,32-/m1/s1.
What are the key properties of N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 667.79 g/mol, XLogP of 6.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-5-[diphenyl-[(propan-2-ylamino)methylamino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 102457950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).