3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one

C17H17F4N5O — CID 123404106

IUPAC3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one
SMILESNC(CC(=O)N1CC2CC1c1nnc(C(F)(F)F)n12)Cc1ccccc1F
InChIInChI=1S/C17H17F4N5O/c18-12-4-2-1-3-9(12)5-10(22)6-14(27)25-8-11-7-13(25)15-23-24-16(26(11)15)17(19,20)21/h1-4,10-11,13H,5-8,22H2
InChIKeyHREFFNVUTKDMMV-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.22
Rot. Bonds4

About 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one

3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one (PubChem CID 123404106) has the molecular formula C17H17F4N5O and a molecular weight of 383.35 g/mol. Its IUPAC name is 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one
PubChem CID123404106
Molecular FormulaC17H17F4N5O
Molecular Weight383.35 g/mol
Exact Mass383.14
IUPAC Name3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one
SMILESNC(CC(=O)N1CC2CC1c1nnc(C(F)(F)F)n12)Cc1ccccc1F
InChIInChI=1S/C17H17F4N5O/c18-12-4-2-1-3-9(12)5-10(22)6-14(27)25-8-11-7-13(25)15-23-24-16(26(11)15)17(19,20)21/h1-4,10-11,13H,5-8,22H2
InChIKeyHREFFNVUTKDMMV-UHFFFAOYSA-N
XLogP2.22
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-4-(2-fluorophenyl)-1-[(1S,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]butan-1-one
CID 78427502
(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 144686069
(3R)-3-amino-1-[(8R)-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776586
(3R)-3-amino-1-[(8R)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776803
(3R)-3-amino-1-[(8S)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776592
(3R)-3-amino-1-[(8S)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24777692
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 10150823
(3R)-3-amino-4-(2-fluorophenyl)butanamide
CID 143290720
(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 172867652
3-amino-1-[6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 56672529
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 20628254

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one?
The IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one (CID 123404106) is 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one is NC(CC(=O)N1CC2CC1c1nnc(C(F)(F)F)n12)Cc1ccccc1F.
What is the InChIKey of 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one?
The InChIKey is HREFFNVUTKDMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N5O/c18-12-4-2-1-3-9(12)5-10(22)6-14(27)25-8-11-7-13(25)15-23-24-16(26(11)15)17(19,20)21/h1-4,10-11,13H,5-8,22H2.
What are the key properties of 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one?
3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one has a molecular weight of 383.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one is sourced from PubChem (CID 123404106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).