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

C27H29F3N2 — CID 145469237

IUPAC(1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@@H](NC(CCc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H29F3N2/c1-19-9-11-21(12-10-19)13-18-25(22-14-16-24(17-15-22)27(28,29)30)32-26(20(2)31-3)23-7-5-4-6-8-23/h4-12,14-17,25-26,31-32H,2,13,18H2,1,3H3/t25?,26-/m1/s1
InChIKeyPUXKYOUGJJSSRG-FXDYGKIASA-N
MW438.54 g/mol
LogP6.75
Rot. Bonds9

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

(1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine (PubChem CID 145469237) has the molecular formula C27H29F3N2 and a molecular weight of 438.54 g/mol. Its IUPAC name is (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
PubChem CID145469237
Molecular FormulaC27H29F3N2
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@@H](NC(CCc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H29F3N2/c1-19-9-11-21(12-10-19)13-18-25(22-14-16-24(17-15-22)27(28,29)30)32-26(20(2)31-3)23-7-5-4-6-8-23/h4-12,14-17,25-26,31-32H,2,13,18H2,1,3H3/t25?,26-/m1/s1
InChIKeyPUXKYOUGJJSSRG-FXDYGKIASA-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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Related Compounds

(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-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70293456
(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
(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
(2R)-2-[[(1R)-1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766674
(2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide
CID 69089990
2-[[1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68763476
(2S)-2-[[(1S)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68769293
(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 90781931
(2R)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553827
(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 90804133

Frequently Asked Questions

What is the IUPAC name of (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The IUPAC name of (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine (CID 145469237) is (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine.
What is the SMILES notation for (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The canonical SMILES for (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine is C=C(NC)[C@@H](NC(CCc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The InChIKey is PUXKYOUGJJSSRG-FXDYGKIASA-N. The full InChI is InChI=1S/C27H29F3N2/c1-19-9-11-21(12-10-19)13-18-25(22-14-16-24(17-15-22)27(28,29)30)32-26(20(2)31-3)23-7-5-4-6-8-23/h4-12,14-17,25-26,31-32H,2,13,18H2,1,3H3/t25?,26-/m1/s1.
What are the key properties of (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
(1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[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 (1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 145469237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).