[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

C29H37Cl2F6N3O2 — CID 139822817

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(C[C@@H]2CN(CCN3CCCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl
InChIInChI=1S/C29H35F6N3O2.2ClH/c1-20-4-5-22(14-21(20)2)15-26-19-37(8-7-36-6-3-12-40-13-11-36)9-10-38(26)27(39)23-16-24(28(30,31)32)18-25(17-23)29(33,34)35;;/h4-5,14,16-18,26H,3,6-13,15,19H2,1-2H3;2*1H/t26-;;/m1../s1
InChIKeyYBHAQLUNSSOYRV-FBHGDYMESA-N
MW644.53 g/mol
LogP6.28
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 139822817) has the molecular formula C29H37Cl2F6N3O2 and a molecular weight of 644.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID139822817
Molecular FormulaC29H37Cl2F6N3O2
Molecular Weight644.53 g/mol
Exact Mass643.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(C[C@@H]2CN(CCN3CCCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl
InChIInChI=1S/C29H35F6N3O2.2ClH/c1-20-4-5-22(14-21(20)2)15-26-19-37(8-7-36-6-3-12-40-13-11-36)9-10-38(26)27(39)23-16-24(28(30,31)32)18-25(17-23)29(33,34)35;;/h4-5,14,16-18,26H,3,6-13,15,19H2,1-2H3;2*1H/t26-;;/m1../s1
InChIKeyYBHAQLUNSSOYRV-FBHGDYMESA-N
XLogP6.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 139822817) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(C[C@@H]2CN(CCN3CCCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is YBHAQLUNSSOYRV-FBHGDYMESA-N. The full InChI is InChI=1S/C29H35F6N3O2.2ClH/c1-20-4-5-22(14-21(20)2)15-26-19-37(8-7-36-6-3-12-40-13-11-36)9-10-38(26)27(39)23-16-24(28(30,31)32)18-25(17-23)29(33,34)35;;/h4-5,14,16-18,26H,3,6-13,15,19H2,1-2H3;2*1H/t26-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 644.53 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 139822817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).