[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone

C30H33ClF3N5O — CID 91480488

IUPAC[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone
SMILESCNc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33ClF3N5O/c1-35-26-17-23(16-24(18-26)30(32,33)34)29(40)39-14-13-38(20-27(39)15-21-4-6-25(31)7-5-21)12-11-37-10-8-28-22(19-37)3-2-9-36-28/h2-7,9,16-18,27,35H,8,10-15,19-20H2,1H3/t27-/m1/s1
InChIKeyPJNYLUHSZIEAQR-HHHXNRCGSA-N
MW572.08 g/mol
LogP5.22
Rot. Bonds7

About [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone

[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91480488) has the molecular formula C30H33ClF3N5O and a molecular weight of 572.08 g/mol. Its IUPAC name is [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone
PubChem CID91480488
Molecular FormulaC30H33ClF3N5O
Molecular Weight572.08 g/mol
Exact Mass571.23
IUPAC Name[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone
SMILESCNc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33ClF3N5O/c1-35-26-17-23(16-24(18-26)30(32,33)34)29(40)39-14-13-38(20-27(39)15-21-4-6-25(31)7-5-21)12-11-37-10-8-28-22(19-37)3-2-9-36-28/h2-7,9,16-18,27,35H,8,10-15,19-20H2,1H3/t27-/m1/s1
InChIKeyPJNYLUHSZIEAQR-HHHXNRCGSA-N
XLogP5.22
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone (CID 91480488) is [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone is CNc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is PJNYLUHSZIEAQR-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H33ClF3N5O/c1-35-26-17-23(16-24(18-26)30(32,33)34)29(40)39-14-13-38(20-27(39)15-21-4-6-25(31)7-5-21)12-11-37-10-8-28-22(19-37)3-2-9-36-28/h2-7,9,16-18,27,35H,8,10-15,19-20H2,1H3/t27-/m1/s1.
What are the key properties of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone?
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 572.08 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91480488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).