[2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C20H21F5N4O2 — CID 159242378

IUPAC[2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC[C@H](Oc1ccccc1C(=O)N1CC2CC2(c2nc(C(F)(F)F)n(C)n2)C1)C(C)(F)F
InChIInChI=1S/C20H21F5N4O2/c1-11(18(2,21)22)31-14-7-5-4-6-13(14)15(30)29-9-12-8-19(12,10-29)16-26-17(20(23,24)25)28(3)27-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12?,19?/m0/s1
InChIKeyCDDBCJVVVQQCHJ-UHOVJUMYSA-N
MW444.40 g/mol
LogP3.67
Rot. Bonds5

About [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 159242378) has the molecular formula C20H21F5N4O2 and a molecular weight of 444.40 g/mol. Its IUPAC name is [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID159242378
Molecular FormulaC20H21F5N4O2
Molecular Weight444.40 g/mol
Exact Mass444.16
IUPAC Name[2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC[C@H](Oc1ccccc1C(=O)N1CC2CC2(c2nc(C(F)(F)F)n(C)n2)C1)C(C)(F)F
InChIInChI=1S/C20H21F5N4O2/c1-11(18(2,21)22)31-14-7-5-4-6-13(14)15(30)29-9-12-8-19(12,10-29)16-26-17(20(23,24)25)28(3)27-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12?,19?/m0/s1
InChIKeyCDDBCJVVVQQCHJ-UHOVJUMYSA-N
XLogP3.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 159242378) is [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is C[C@H](Oc1ccccc1C(=O)N1CC2CC2(c2nc(C(F)(F)F)n(C)n2)C1)C(C)(F)F.
What is the InChIKey of [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is CDDBCJVVVQQCHJ-UHOVJUMYSA-N. The full InChI is InChI=1S/C20H21F5N4O2/c1-11(18(2,21)22)31-14-7-5-4-6-13(14)15(30)29-9-12-8-19(12,10-29)16-26-17(20(23,24)25)28(3)27-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12?,19?/m0/s1.
What are the key properties of [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 444.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 159242378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).