(3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C23H22F3N5O2 — CID 70693040

IUPAC(3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc3cccnc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H22F3N5O2/c24-17-13-19(26)18(25)11-15(17)10-16(27)12-21(32)30-6-8-31(9-7-30)23(33)20-4-3-14-2-1-5-28-22(14)29-20/h1-5,11,13,16H,6-10,12,27H2/t16-/m1/s1
InChIKeyHCHGXASNLUUZHY-MRXNPFEDSA-N
MW457.46 g/mol
LogP2.29
Rot. Bonds5

About (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70693040) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70693040
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name(3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc3cccnc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H22F3N5O2/c24-17-13-19(26)18(25)11-15(17)10-16(27)12-21(32)30-6-8-31(9-7-30)23(33)20-4-3-14-2-1-5-28-22(14)29-20/h1-5,11,13,16H,6-10,12,27H2/t16-/m1/s1
InChIKeyHCHGXASNLUUZHY-MRXNPFEDSA-N
XLogP2.29
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70693040) is (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2ccc3cccnc3n2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is HCHGXASNLUUZHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c24-17-13-19(26)18(25)11-15(17)10-16(27)12-21(32)30-6-8-31(9-7-30)23(33)20-4-3-14-2-1-5-28-22(14)29-20/h1-5,11,13,16H,6-10,12,27H2/t16-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 457.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70693040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).