(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane

C26H28ClFN2 — CID 92569342

IUPAC(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
SMILESCc1cccc([C@@H]2N(Cc3ccccc3C)CCCN2Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C26H28ClFN2/c1-19-7-5-10-21(15-19)26-29(17-22-9-4-3-8-20(22)2)13-6-14-30(26)18-23-11-12-24(28)16-25(23)27/h3-5,7-12,15-16,26H,6,13-14,17-18H2,1-2H3/t26-/m1/s1
InChIKeyANSRBZWYWOOXEN-AREMUKBSSA-N
MW422.98 g/mol
LogP6.50
Rot. Bonds5

About (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane

(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane (PubChem CID 92569342) has the molecular formula C26H28ClFN2 and a molecular weight of 422.98 g/mol. Its IUPAC name is (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
PubChem CID92569342
Molecular FormulaC26H28ClFN2
Molecular Weight422.98 g/mol
Exact Mass422.19
IUPAC Name(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
SMILESCc1cccc([C@@H]2N(Cc3ccccc3C)CCCN2Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C26H28ClFN2/c1-19-7-5-10-21(15-19)26-29(17-22-9-4-3-8-20(22)2)13-6-14-30(26)18-23-11-12-24(28)16-25(23)27/h3-5,7-12,15-16,26H,6,13-14,17-18H2,1-2H3/t26-/m1/s1
InChIKeyANSRBZWYWOOXEN-AREMUKBSSA-N
XLogP6.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.98
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 98463128
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569166
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569454
1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 3659276
(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569323
(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane
CID 92569468
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569448
(2R)-1-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569255
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62580892
(2R)-1-[(2-chlorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569313
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 62580726
2-(chloromethyl)-1-[(2-methylphenyl)methyl]pyrrolidine
CID 63387327

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane (CID 92569342) is (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane is Cc1cccc([C@@H]2N(Cc3ccccc3C)CCCN2Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is ANSRBZWYWOOXEN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28ClFN2/c1-19-7-5-10-21(15-19)26-29(17-22-9-4-3-8-20(22)2)13-6-14-30(26)18-23-11-12-24(28)16-25(23)27/h3-5,7-12,15-16,26H,6,13-14,17-18H2,1-2H3/t26-/m1/s1.
What are the key properties of (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 422.98 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 92569342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).