(3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C22H21F6N3O3 — CID 70686722

IUPAC(3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21F6N3O3/c23-17-12-19(25)18(24)10-14(17)9-15(29)11-20(32)30-5-7-31(8-6-30)21(33)13-1-3-16(4-2-13)34-22(26,27)28/h1-4,10,12,15H,5-9,11,29H2/t15-/m1/s1
InChIKeyBNVVNCVXADUCNT-OAHLLOKOSA-N
MW489.42 g/mol
LogP3.25
Rot. Bonds6

About (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70686722) has the molecular formula C22H21F6N3O3 and a molecular weight of 489.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70686722
Molecular FormulaC22H21F6N3O3
Molecular Weight489.42 g/mol
Exact Mass489.15
IUPAC Name(3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21F6N3O3/c23-17-12-19(25)18(24)10-14(17)9-15(29)11-20(32)30-5-7-31(8-6-30)21(33)13-1-3-16(4-2-13)34-22(26,27)28/h1-4,10,12,15H,5-9,11,29H2/t15-/m1/s1
InChIKeyBNVVNCVXADUCNT-OAHLLOKOSA-N
XLogP3.25
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70686722) is (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is BNVVNCVXADUCNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21F6N3O3/c23-17-12-19(25)18(24)10-14(17)9-15(29)11-20(32)30-5-7-31(8-6-30)21(33)13-1-3-16(4-2-13)34-22(26,27)28/h1-4,10,12,15H,5-9,11,29H2/t15-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 489.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70686722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).