3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine

C54H69F2N11O6S2 — CID 159865099

IUPAC3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine
SMILESC[C@@H](N)Cc1ccccc1.C[C@@H](NC(=O)c1cc(-c2n[nH]c([C@](C)(N)Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.C[C@@H](NC(=O)c1cccc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.N.N
InChIInChI=1S/C28H31FN6O3S.C17H19FN2O3S.C9H13N.2H3N/c1-18(20-10-12-23(29)13-11-20)31-26(36)22-14-21(15-24(16-22)35(3)39(4,37)38)25-32-27(34-33-25)28(2,30)17-19-8-6-5-7-9-19;1-12(13-7-9-15(18)10-8-13)19-17(21)14-5-4-6-16(11-14)20(2)24(3,22)23;1-8(10)7-9-5-3-2-4-6-9;;/h5-16,18H,17,30H2,1-4H3,(H,31,36)(H,32,33,34);4-12H,1-3H3,(H,19,21);2-6,8H,7,10H2,1H3;2*1H3/t18-,28-;12-;8-;;/m111../s1
InChIKeyHKTGLYMMUWSTBI-ZGYRYTQMSA-N
MW1070.35 g/mol
LogP8.53
Rot. Bonds16

About 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine (PubChem CID 159865099) has the molecular formula C54H69F2N11O6S2 and a molecular weight of 1070.35 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine.

Molecular Properties

Compound Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine
PubChem CID159865099
Molecular FormulaC54H69F2N11O6S2
Molecular Weight1070.35 g/mol
Exact Mass1069.48
IUPAC Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine
SMILESC[C@@H](N)Cc1ccccc1.C[C@@H](NC(=O)c1cc(-c2n[nH]c([C@](C)(N)Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.C[C@@H](NC(=O)c1cccc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.N.N
InChIInChI=1S/C28H31FN6O3S.C17H19FN2O3S.C9H13N.2H3N/c1-18(20-10-12-23(29)13-11-20)31-26(36)22-14-21(15-24(16-22)35(3)39(4,37)38)25-32-27(34-33-25)28(2,30)17-19-8-6-5-7-9-19;1-12(13-7-9-15(18)10-8-13)19-17(21)14-5-4-6-16(11-14)20(2)24(3,22)23;1-8(10)7-9-5-3-2-4-6-9;;/h5-16,18H,17,30H2,1-4H3,(H,31,36)(H,32,33,34);4-12H,1-3H3,(H,19,21);2-6,8H,7,10H2,1H3;2*1H3/t18-,28-;12-;8-;;/m111../s1
InChIKeyHKTGLYMMUWSTBI-ZGYRYTQMSA-N
XLogP8.53
TPSA296.57 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001070.35
LogP ≤ 58.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine 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 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine?
The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine (CID 159865099) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine.
What is the SMILES notation for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine?
The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine is C[C@@H](N)Cc1ccccc1.C[C@@H](NC(=O)c1cc(-c2n[nH]c([C@](C)(N)Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.C[C@@H](NC(=O)c1cccc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.N.N.
What is the InChIKey of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine?
The InChIKey is HKTGLYMMUWSTBI-ZGYRYTQMSA-N. The full InChI is InChI=1S/C28H31FN6O3S.C17H19FN2O3S.C9H13N.2H3N/c1-18(20-10-12-23(29)13-11-20)31-26(36)22-14-21(15-24(16-22)35(3)39(4,37)38)25-32-27(34-33-25)28(2,30)17-19-8-6-5-7-9-19;1-12(13-7-9-15(18)10-8-13)19-17(21)14-5-4-6-16(11-14)20(2)24(3,22)23;1-8(10)7-9-5-3-2-4-6-9;;/h5-16,18H,17,30H2,1-4H3,(H,31,36)(H,32,33,34);4-12H,1-3H3,(H,19,21);2-6,8H,7,10H2,1H3;2*1H3/t18-,28-;12-;8-;;/m111../s1.
What are the key properties of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine?
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine has a molecular weight of 1070.35 g/mol, XLogP of 8.53, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine is sourced from PubChem (CID 159865099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).