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

C27H27Cl2F3N4O2 — CID 21110890

IUPAC[4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C27H27Cl2F3N4O2/c1-14-12-36(13-15(2)35-14)26(37)18-6-4-17(5-7-18)19-8-23(25(33)34-11-19)38-16(3)24-21(28)9-20(10-22(24)29)27(30,31)32/h4-11,14-16,35H,12-13H2,1-3H3,(H2,33,34)/t14-,15+,16?
InChIKeyVFSQVZBCUOMKIM-XYPWUTKMSA-N
MW567.44 g/mol
LogP6.62
Rot. Bonds5

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

[4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 21110890) has the molecular formula C27H27Cl2F3N4O2 and a molecular weight of 567.44 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID21110890
Molecular FormulaC27H27Cl2F3N4O2
Molecular Weight567.44 g/mol
Exact Mass566.15
IUPAC Name[4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C27H27Cl2F3N4O2/c1-14-12-36(13-15(2)35-14)26(37)18-6-4-17(5-7-18)19-8-23(25(33)34-11-19)38-16(3)24-21(28)9-20(10-22(24)29)27(30,31)32/h4-11,14-16,35H,12-13H2,1-3H3,(H2,33,34)/t14-,15+,16?
InChIKeyVFSQVZBCUOMKIM-XYPWUTKMSA-N
XLogP6.62
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 21110890) is [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is CC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is VFSQVZBCUOMKIM-XYPWUTKMSA-N. The full InChI is InChI=1S/C27H27Cl2F3N4O2/c1-14-12-36(13-15(2)35-14)26(37)18-6-4-17(5-7-18)19-8-23(25(33)34-11-19)38-16(3)24-21(28)9-20(10-22(24)29)27(30,31)32/h4-11,14-16,35H,12-13H2,1-3H3,(H2,33,34)/t14-,15+,16?.
What are the key properties of [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 567.44 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 21110890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).