N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide

C33H37BCl2F6N2O4 — CID 159429303

About N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide

N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide (PubChem CID 159429303) has the molecular formula C33H37BCl2F6N2O4 and a molecular weight of 721.38 g/mol. Its IUPAC name is N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide
• PubChem CID: 159429303
• Molecular Formula: C33H37BCl2F6N2O4
• Molecular Weight: 721.38 g/mol
• Exact Mass: 720.21
• IUPAC Name: N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C33H37BCl2F6N2O4/c1-16(2)8-27(34-47-26-14-18-13-25(30(18,3)4)31(26,5)48-34)44-29(46)24(43-28(45)22-15-21(35)6-7-23(22)36)11-17-9-19(32(37,38)39)12-20(10-17)33(40,41)42/h6-7,9-10,12,15-16,18,24-27H,8,11,13-14H2,1-5H3,(H,43,45)(H,44,46)/t18-,24-,25-,26+,27-,31-/m0/s1
• InChIKey: LQTYKGBWGZSNDE-GTXBPWISSA-N
• XLogP: 8.17
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.38
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide?

The IUPAC name of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide (CID 159429303) is N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide.

What is the SMILES notation for N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide?

The canonical SMILES for N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide?

The InChIKey is LQTYKGBWGZSNDE-GTXBPWISSA-N. The full InChI is InChI=1S/C33H37BCl2F6N2O4/c1-16(2)8-27(34-47-26-14-18-13-25(30(18,3)4)31(26,5)48-34)44-29(46)24(43-28(45)22-15-21(35)6-7-23(22)36)11-17-9-19(32(37,38)39)12-20(10-17)33(40,41)42/h6-7,9-10,12,15-16,18,24-27H,8,11,13-14H2,1-5H3,(H,43,45)(H,44,46)/t18-,24-,25-,26+,27-,31-/m0/s1.

What are the key properties of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide?

N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide has a molecular weight of 721.38 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide is sourced from PubChem (CID 159429303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).