(3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C19H20ClF6N5O — CID 118736621

IUPAC(3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](Cc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F6N5O.ClH/c20-12-7-14(22)13(21)4-9(12)3-11(26)6-17(31)29-2-1-15-10(8-29)5-16-27-28-18(30(15)16)19(23,24)25;/h4,7,10-11,15H,1-3,5-6,8,26H2;1H/t10-,11+,15+;/m0./s1
InChIKeyFHXLJUPJUDOTGH-MKQWSKFRSA-N
MW483.84 g/mol
LogP3.04
Rot. Bonds4

About (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 118736621) has the molecular formula C19H20ClF6N5O and a molecular weight of 483.84 g/mol. Its IUPAC name is (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID118736621
Molecular FormulaC19H20ClF6N5O
Molecular Weight483.84 g/mol
Exact Mass483.13
IUPAC Name(3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](Cc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F6N5O.ClH/c20-12-7-14(22)13(21)4-9(12)3-11(26)6-17(31)29-2-1-15-10(8-29)5-16-27-28-18(30(15)16)19(23,24)25;/h4,7,10-11,15H,1-3,5-6,8,26H2;1H/t10-,11+,15+;/m0./s1
InChIKeyFHXLJUPJUDOTGH-MKQWSKFRSA-N
XLogP3.04
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 118736621) is (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](Cc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is FHXLJUPJUDOTGH-MKQWSKFRSA-N. The full InChI is InChI=1S/C19H19F6N5O.ClH/c20-12-7-14(22)13(21)4-9(12)3-11(26)6-17(31)29-2-1-15-10(8-29)5-16-27-28-18(30(15)16)19(23,24)25;/h4,7,10-11,15H,1-3,5-6,8,26H2;1H/t10-,11+,15+;/m0./s1.
What are the key properties of (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 483.84 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 118736621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).