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

C24H25F3N4O2 — CID 70693038

IUPAC(3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCn1c(C(=O)N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc2ccccc21
InChIInChI=1S/C24H25F3N4O2/c1-29-21-5-3-2-4-15(21)12-22(29)24(33)31-8-6-30(7-9-31)23(32)13-17(28)10-16-11-19(26)20(27)14-18(16)25/h2-5,11-12,14,17H,6-10,13,28H2,1H3/t17-/m1/s1
InChIKeyPGJBNBOMGATLCI-QGZVFWFLSA-N
MW458.48 g/mol
LogP2.84
Rot. Bonds5

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

(3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70693038) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70693038
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name(3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCn1c(C(=O)N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc2ccccc21
InChIInChI=1S/C24H25F3N4O2/c1-29-21-5-3-2-4-15(21)12-22(29)24(33)31-8-6-30(7-9-31)23(32)13-17(28)10-16-11-19(26)20(27)14-18(16)25/h2-5,11-12,14,17H,6-10,13,28H2,1H3/t17-/m1/s1
InChIKeyPGJBNBOMGATLCI-QGZVFWFLSA-N
XLogP2.84
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.84
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-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70693038) is (3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is Cn1c(C(=O)N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc2ccccc21.
What is the InChIKey of (3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is PGJBNBOMGATLCI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-29-21-5-3-2-4-15(21)12-22(29)24(33)31-8-6-30(7-9-31)23(32)13-17(28)10-16-11-19(26)20(27)14-18(16)25/h2-5,11-12,14,17H,6-10,13,28H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 458.48 g/mol, XLogP of 2.84, 5 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-(1-methylindole-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70693038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).