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

C27H29F3N2O — CID 70293456

IUPAC(1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](NC(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C27H29F3N2O/c1-19(31-2)26(22-7-5-4-6-8-22)32-25(21-12-16-24(33-3)17-13-21)18-11-20-9-14-23(15-10-20)27(28,29)30/h4-10,12-17,25-26,31-32H,1,11,18H2,2-3H3/t25?,26-/m0/s1
InChIKeyZBNZNPSSQANGDK-AMVUTOCUSA-N
MW454.54 g/mol
LogP6.45
Rot. Bonds10

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

(1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (PubChem CID 70293456) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
PubChem CID70293456
Molecular FormulaC27H29F3N2O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name(1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](NC(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C27H29F3N2O/c1-19(31-2)26(22-7-5-4-6-8-22)32-25(21-12-16-24(33-3)17-13-21)18-11-20-9-14-23(15-10-20)27(28,29)30/h4-10,12-17,25-26,31-32H,1,11,18H2,2-3H3/t25?,26-/m0/s1
InChIKeyZBNZNPSSQANGDK-AMVUTOCUSA-N
XLogP6.45
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70294157
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
(2R)-2-[[(1R)-1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766674
(2S)-2-[[(1S)-3-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553610
(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
CID 59553641
(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
(2R)-2-[[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553616
2-[[1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68763476

Frequently Asked Questions

What is the IUPAC name of (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The IUPAC name of (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (CID 70293456) is (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.
What is the SMILES notation for (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The canonical SMILES for (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is C=C(NC)[C@H](NC(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The InChIKey is ZBNZNPSSQANGDK-AMVUTOCUSA-N. The full InChI is InChI=1S/C27H29F3N2O/c1-19(31-2)26(22-7-5-4-6-8-22)32-25(21-12-16-24(33-3)17-13-21)18-11-20-9-14-23(15-10-20)27(28,29)30/h4-10,12-17,25-26,31-32H,1,11,18H2,2-3H3/t25?,26-/m0/s1.
What are the key properties of (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
(1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine has a molecular weight of 454.54 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 70293456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).