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

C27H29F3N2 — CID 70293486

IUPAC(1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccccc1C)c1ccccc1
InChIInChI=1S/C27H29F3N2/c1-19-9-7-8-12-24(19)25(18-15-21-13-16-23(17-14-21)27(28,29)30)32-26(20(2)31-3)22-10-5-4-6-11-22/h4-14,16-17,25-26,31-32H,2,15,18H2,1,3H3/t25-,26-/m0/s1
InChIKeyVDJWHWZYOSLDAY-UIOOFZCWSA-N
MW438.54 g/mol
LogP6.75
Rot. Bonds9

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

(1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine (PubChem CID 70293486) has the molecular formula C27H29F3N2 and a molecular weight of 438.54 g/mol. Its IUPAC name is (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
PubChem CID70293486
Molecular FormulaC27H29F3N2
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccccc1C)c1ccccc1
InChIInChI=1S/C27H29F3N2/c1-19-9-7-8-12-24(19)25(18-15-21-13-16-23(17-14-21)27(28,29)30)32-26(20(2)31-3)22-10-5-4-6-11-22/h4-14,16-17,25-26,31-32H,2,15,18H2,1,3H3/t25-,26-/m0/s1
InChIKeyVDJWHWZYOSLDAY-UIOOFZCWSA-N
XLogP6.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The IUPAC name of (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine (CID 70293486) is (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine.
What is the SMILES notation for (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The canonical SMILES for (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine is C=C(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccccc1C)c1ccccc1.
What is the InChIKey of (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The InChIKey is VDJWHWZYOSLDAY-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H29F3N2/c1-19-9-7-8-12-24(19)25(18-15-21-13-16-23(17-14-21)27(28,29)30)32-26(20(2)31-3)22-10-5-4-6-11-22/h4-14,16-17,25-26,31-32H,2,15,18H2,1,3H3/t25-,26-/m0/s1.
What are the key properties of (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
(1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine has a molecular weight of 438.54 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 70293486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).