1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one

C34H41F3N4O3 — CID 58608414

IUPAC1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4cccc(C(F)(F)F)c4)c3)cc2C)C[C@@H]1C
InChIInChI=1S/C34H41F3N4O3/c1-6-7-8-12-31(42)41-22(3)19-40(20-23(41)4)33(43)29-14-13-26(15-21(29)2)27-17-30(32(38)39-18-27)44-24(5)25-10-9-11-28(16-25)34(35,36)37/h9-11,13-18,22-24H,6-8,12,19-20H2,1-5H3,(H2,38,39)/t22-,23+,24?
InChIKeyGMGWDMAUCPXZBC-VSGJHWFKSA-N
MW610.72 g/mol
LogP7.44
Rot. Bonds9

About 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one

1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one (PubChem CID 58608414) has the molecular formula C34H41F3N4O3 and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
PubChem CID58608414
Molecular FormulaC34H41F3N4O3
Molecular Weight610.72 g/mol
Exact Mass610.31
IUPAC Name1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4cccc(C(F)(F)F)c4)c3)cc2C)C[C@@H]1C
InChIInChI=1S/C34H41F3N4O3/c1-6-7-8-12-31(42)41-22(3)19-40(20-23(41)4)33(43)29-14-13-26(15-21(29)2)27-17-30(32(38)39-18-27)44-24(5)25-10-9-11-28(16-25)34(35,36)37/h9-11,13-18,22-24H,6-8,12,19-20H2,1-5H3,(H2,38,39)/t22-,23+,24?
InChIKeyGMGWDMAUCPXZBC-VSGJHWFKSA-N
XLogP7.44
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one (CID 58608414) is 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4cccc(C(F)(F)F)c4)c3)cc2C)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
The InChIKey is GMGWDMAUCPXZBC-VSGJHWFKSA-N. The full InChI is InChI=1S/C34H41F3N4O3/c1-6-7-8-12-31(42)41-22(3)19-40(20-23(41)4)33(43)29-14-13-26(15-21(29)2)27-17-30(32(38)39-18-27)44-24(5)25-10-9-11-28(16-25)34(35,36)37/h9-11,13-18,22-24H,6-8,12,19-20H2,1-5H3,(H2,38,39)/t22-,23+,24?.
What are the key properties of 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one has a molecular weight of 610.72 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 58608414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).