1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide

C31H34BF4N5O4 — CID 131744486

IUPAC1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)c4cn(CCNC(=O)c5ccc(C(F)(F)F)cc5F)nn4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C31H34BF4N5O4/c1-29(2)20-15-24(29)30(3)25(16-20)44-32(45-30)26(13-18-7-5-4-6-8-18)38-28(43)23-17-41(40-39-23)12-11-37-27(42)21-10-9-19(14-22(21)33)31(34,35)36/h4-10,14,17,20,24-26H,11-13,15-16H2,1-3H3,(H,37,42)(H,38,43)/t20-,24-,25+,26-,30-/m0/s1
InChIKeyBAYJPNRYMPAKST-GFYFKVHISA-N
MW627.45 g/mol
LogP4.47
Rot. Bonds9

About 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide

1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide (PubChem CID 131744486) has the molecular formula C31H34BF4N5O4 and a molecular weight of 627.45 g/mol. Its IUPAC name is 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide
PubChem CID131744486
Molecular FormulaC31H34BF4N5O4
Molecular Weight627.45 g/mol
Exact Mass627.26
IUPAC Name1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)c4cn(CCNC(=O)c5ccc(C(F)(F)F)cc5F)nn4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C31H34BF4N5O4/c1-29(2)20-15-24(29)30(3)25(16-20)44-32(45-30)26(13-18-7-5-4-6-8-18)38-28(43)23-17-41(40-39-23)12-11-37-27(42)21-10-9-19(14-22(21)33)31(34,35)36/h4-10,14,17,20,24-26H,11-13,15-16H2,1-3H3,(H,37,42)(H,38,43)/t20-,24-,25+,26-,30-/m0/s1
InChIKeyBAYJPNRYMPAKST-GFYFKVHISA-N
XLogP4.47
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide (CID 131744486) is 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)c4cn(CCNC(=O)c5ccc(C(F)(F)F)cc5F)nn4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide?
The InChIKey is BAYJPNRYMPAKST-GFYFKVHISA-N. The full InChI is InChI=1S/C31H34BF4N5O4/c1-29(2)20-15-24(29)30(3)25(16-20)44-32(45-30)26(13-18-7-5-4-6-8-18)38-28(43)23-17-41(40-39-23)12-11-37-27(42)21-10-9-19(14-22(21)33)31(34,35)36/h4-10,14,17,20,24-26H,11-13,15-16H2,1-3H3,(H,37,42)(H,38,43)/t20-,24-,25+,26-,30-/m0/s1.
What are the key properties of 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide?
1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide has a molecular weight of 627.45 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 131744486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).