1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

C22H23ClF3N — CID 161266709

IUPAC1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])(CC([2H])([2H])c1cccc(C(F)(F)F)c1)N[C@@]([2H])(c1cccc2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1/i1D3,8D2,14D2,16D;
InChIKeyQANQWUQOEJZMLL-SZZHFBHDSA-N
MW401.93 g/mol
LogP6.56
Rot. Bonds7

About 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (PubChem CID 161266709) has the molecular formula C22H23ClF3N and a molecular weight of 401.93 g/mol. Its IUPAC name is 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
PubChem CID161266709
Molecular FormulaC22H23ClF3N
Molecular Weight401.93 g/mol
Exact Mass401.20
IUPAC Name1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])(CC([2H])([2H])c1cccc(C(F)(F)F)c1)N[C@@]([2H])(c1cccc2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1/i1D3,8D2,14D2,16D;
InChIKeyQANQWUQOEJZMLL-SZZHFBHDSA-N
XLogP6.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.93
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride with MolForge

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Related Compounds

1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 89059274
1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 46240939
1,1,3,3-tetradeuterio-N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
CID 89059254
1-(1,1,2,2-tetradeuteriopropyl)-3-(trifluoromethyl)benzene
CID 58227067
N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 46234196
N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]thiohydroxylamine
CID 174834815
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
2-iodo-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 24854936
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine
CID 58915478
2-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]propan-2-amine
CID 70834368
benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
CID 91384132

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (CID 161266709) is 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is Cl.[2H]C([2H])(CC([2H])([2H])c1cccc(C(F)(F)F)c1)N[C@@]([2H])(c1cccc2ccccc12)C([2H])([2H])[2H].
What is the InChIKey of 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The InChIKey is QANQWUQOEJZMLL-SZZHFBHDSA-N. The full InChI is InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1/i1D3,8D2,14D2,16D;.
What are the key properties of 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride has a molecular weight of 401.93 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 161266709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).