(3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide

C45H57F2N9O6S2 — CID 158822472

About (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide

(3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 158822472) has the molecular formula C45H57F2N9O6S2 and a molecular weight of 922.14 g/mol. Its IUPAC name is (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide
• PubChem CID: 158822472
• Molecular Formula: C45H57F2N9O6S2
• Molecular Weight: 922.14 g/mol
• Exact Mass: 921.38
• IUPAC Name: (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide
• SMILES: C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1C.C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)C[C@H](C)N1C
• InChI: InChI=1S/C23H27F2N5O3S.C22H30N4O3S/c1-16-13-29(14-17(2)28(16)3)34(31,32)30(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)22-26-27-23(33-22)21(24)25;1-17-14-25(15-18(2)24(17)3)30(28,29)26(21-7-5-4-6-8-21)16-19-9-11-20(12-10-19)22(27)13-23/h4-12,16-17,21H,13-15H2,1-3H3;4-12,17-18H,13-16,23H2,1-3H3/t16-,17+;17-,18+
• InChIKey: IWAWAYUTURAFFL-VPHFAYINSA-N
• XLogP: 6.05
• TPSA: 169.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.14
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?

The IUPAC name of (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide (CID 158822472) is (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide.

What is the SMILES notation for (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?

The canonical SMILES for (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide is C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1C.C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)C[C@H](C)N1C.

What is the InChIKey of (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?

The InChIKey is IWAWAYUTURAFFL-VPHFAYINSA-N. The full InChI is InChI=1S/C23H27F2N5O3S.C22H30N4O3S/c1-16-13-29(14-17(2)28(16)3)34(31,32)30(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)22-26-27-23(33-22)21(24)25;1-17-14-25(15-18(2)24(17)3)30(28,29)26(21-7-5-4-6-8-21)16-19-9-11-20(12-10-19)22(27)13-23/h4-12,16-17,21H,13-15H2,1-3H3;4-12,17-18H,13-16,23H2,1-3H3/t16-,17+;17-,18+.

What are the key properties of (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?

(3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 922.14 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[[4-(2-aminoacetyl)phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide;(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 158822472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).