(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine

C29H32F6N2 — CID 118940943

IUPAC(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine
SMILESCc1ccc(-c2cc(C(C)C)ccc2C)c(CN[C@@H](C)[C@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H32F6N2/c1-16(2)20-8-7-18(4)26(13-20)25-9-6-17(3)10-22(25)15-37-19(5)27(36)21-11-23(28(30,31)32)14-24(12-21)29(33,34)35/h6-14,16,19,27,37H,15,36H2,1-5H3/t19-,27-/m0/s1
InChIKeyRGSZTIHBORXICX-PPHZAIPVSA-N
MW522.58 g/mol
LogP8.31
Rot. Bonds7

About (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine

(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine (PubChem CID 118940943) has the molecular formula C29H32F6N2 and a molecular weight of 522.58 g/mol. Its IUPAC name is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine
PubChem CID118940943
Molecular FormulaC29H32F6N2
Molecular Weight522.58 g/mol
Exact Mass522.25
IUPAC Name(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine
SMILESCc1ccc(-c2cc(C(C)C)ccc2C)c(CN[C@@H](C)[C@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H32F6N2/c1-16(2)20-8-7-18(4)26(13-20)25-9-6-17(3)10-22(25)15-37-19(5)27(36)21-11-23(28(30,31)32)14-24(12-21)29(33,34)35/h6-14,16,19,27,37H,15,36H2,1-5H3/t19-,27-/m0/s1
InChIKeyRGSZTIHBORXICX-PPHZAIPVSA-N
XLogP8.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine?
The IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine (CID 118940943) is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine.
What is the SMILES notation for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine?
The canonical SMILES for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine is Cc1ccc(-c2cc(C(C)C)ccc2C)c(CN[C@@H](C)[C@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine?
The InChIKey is RGSZTIHBORXICX-PPHZAIPVSA-N. The full InChI is InChI=1S/C29H32F6N2/c1-16(2)20-8-7-18(4)26(13-20)25-9-6-17(3)10-22(25)15-37-19(5)27(36)21-11-23(28(30,31)32)14-24(12-21)29(33,34)35/h6-14,16,19,27,37H,15,36H2,1-5H3/t19-,27-/m0/s1.
What are the key properties of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine?
(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine has a molecular weight of 522.58 g/mol, XLogP of 8.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine is sourced from PubChem (CID 118940943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).