(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine

C28H31F3N2O2 — CID 70293357

IUPAC(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C28H31F3N2O2/c1-19(32-2)27(21-8-6-5-7-9-21)33-24(22-13-17-25(34-3)26(18-22)35-4)16-12-20-10-14-23(15-11-20)28(29,30)31/h5-11,13-15,17-18,24,27,32-33H,1,12,16H2,2-4H3/t24-,27-/m0/s1
InChIKeyHAZZYPKXPMSUHY-IGKIAQTJSA-N
MW484.56 g/mol
LogP6.46
Rot. Bonds11

About (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine

(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (PubChem CID 70293357) has the molecular formula C28H31F3N2O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
PubChem CID70293357
Molecular FormulaC28H31F3N2O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C28H31F3N2O2/c1-19(32-2)27(21-8-6-5-7-9-21)33-24(22-13-17-25(34-3)26(18-22)35-4)16-12-20-10-14-23(15-11-20)28(29,30)31/h5-11,13-15,17-18,24,27,32-33H,1,12,16H2,2-4H3/t24-,27-/m0/s1
InChIKeyHAZZYPKXPMSUHY-IGKIAQTJSA-N
XLogP6.46
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
CID 59553641
(1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70293456
(1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
CID 145469237
(1R)-2-N-methyl-1-N-[(1S)-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
CID 70291437
(2R)-2-[[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553616
(2R)-2-[[(1S)-1-(4-methoxy-3-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553671
(2R)-2-[[(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553628
2-N-methyl-1-phenyl-1-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]prop-2-ene-1,2-diamine
CID 70295276
(1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70294157
(2R)-2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 59553823
(2S)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 25095852
(2R)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 59553549

Frequently Asked Questions

What is the IUPAC name of (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The IUPAC name of (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (CID 70293357) is (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.
What is the SMILES notation for (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The canonical SMILES for (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is C=C(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The InChIKey is HAZZYPKXPMSUHY-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H31F3N2O2/c1-19(32-2)27(21-8-6-5-7-9-21)33-24(22-13-17-25(34-3)26(18-22)35-4)16-12-20-10-14-23(15-11-20)28(29,30)31/h5-11,13-15,17-18,24,27,32-33H,1,12,16H2,2-4H3/t24-,27-/m0/s1.
What are the key properties of (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine has a molecular weight of 484.56 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 70293357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).