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

C29H29ClF4N4O — CID 91102171

IUPAC[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF4N4O/c30-24-5-3-20(4-6-24)14-26-19-37(11-10-36-9-7-27-21(18-36)2-1-8-35-27)12-13-38(26)28(39)22-15-23(29(32,33)34)17-25(31)16-22/h1-6,8,15-17,26H,7,9-14,18-19H2/t26-/m1/s1
InChIKeyAKCYEVVUHVEIQN-AREMUKBSSA-N
MW561.02 g/mol
LogP5.32
Rot. Bonds6

About [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-fluoro-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-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91102171) has the molecular formula C29H29ClF4N4O and a molecular weight of 561.02 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-fluoro-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-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID91102171
Molecular FormulaC29H29ClF4N4O
Molecular Weight561.02 g/mol
Exact Mass560.20
IUPAC Name[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF4N4O/c30-24-5-3-20(4-6-24)14-26-19-37(11-10-36-9-7-27-21(18-36)2-1-8-35-27)12-13-38(26)28(39)22-15-23(29(32,33)34)17-25(31)16-22/h1-6,8,15-17,26H,7,9-14,18-19H2/t26-/m1/s1
InChIKeyAKCYEVVUHVEIQN-AREMUKBSSA-N
XLogP5.32
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.02
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-fluoro-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-fluoro-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-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 91102171) is [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-fluoro-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-fluoro-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-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(Cl)cc1.
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-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is AKCYEVVUHVEIQN-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29ClF4N4O/c30-24-5-3-20(4-6-24)14-26-19-37(11-10-36-9-7-27-21(18-36)2-1-8-35-27)12-13-38(26)28(39)22-15-23(29(32,33)34)17-25(31)16-22/h1-6,8,15-17,26H,7,9-14,18-19H2/t26-/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-fluoro-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-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 561.02 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91102171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).