(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

C18H19F4N5O — CID 78427502

IUPAC(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
SMILESN[C@@H](CC(=O)N1[C@H]2CC[C@H]1c1nnc(C(F)(F)F)n1C2)Cc1ccccc1F
InChIInChI=1S/C18H19F4N5O/c19-13-4-2-1-3-10(13)7-11(23)8-15(28)27-12-5-6-14(27)16-24-25-17(18(20,21)22)26(16)9-12/h1-4,11-12,14H,5-9,23H2/t11-,12+,14+/m1/s1
InChIKeyZMNISZLGTXWOKW-DYEKYZERSA-N
MW397.38 g/mol
LogP2.44
Rot. Bonds4

About (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

(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 (PubChem CID 78427502) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID78427502
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name(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
SMILESN[C@@H](CC(=O)N1[C@H]2CC[C@H]1c1nnc(C(F)(F)F)n1C2)Cc1ccccc1F
InChIInChI=1S/C18H19F4N5O/c19-13-4-2-1-3-10(13)7-11(23)8-15(28)27-12-5-6-14(27)16-24-25-17(18(20,21)22)26(16)9-12/h1-4,11-12,14H,5-9,23H2/t11-,12+,14+/m1/s1
InChIKeyZMNISZLGTXWOKW-DYEKYZERSA-N
XLogP2.44
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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-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-4-(2-fluorophenyl)butanamide
CID 143290720
(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-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
(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
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 69241613
3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628250
(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;(3R)-3-amino-1-[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 66552084

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CC(=O)N1[C@H]2CC[C@H]1c1nnc(C(F)(F)F)n1C2)Cc1ccccc1F.
What is the InChIKey of (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?
The InChIKey is ZMNISZLGTXWOKW-DYEKYZERSA-N. The full InChI is InChI=1S/C18H19F4N5O/c19-13-4-2-1-3-10(13)7-11(23)8-15(28)27-12-5-6-14(27)16-24-25-17(18(20,21)22)26(16)9-12/h1-4,11-12,14H,5-9,23H2/t11-,12+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 78427502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).