(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane

C26H28ClFN2 — CID 92569323

IUPAC(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
SMILESCCc1ccc([C@H]2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H28ClFN2/c1-2-20-12-14-21(15-13-20)26-29(18-22-8-3-5-10-24(22)27)16-7-17-30(26)19-23-9-4-6-11-25(23)28/h3-6,8-15,26H,2,7,16-19H2,1H3/t26-/m1/s1
InChIKeyCPNJLHJMKBDCQP-AREMUKBSSA-N
MW422.98 g/mol
LogP6.45
Rot. Bonds6

About (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane

(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane (PubChem CID 92569323) has the molecular formula C26H28ClFN2 and a molecular weight of 422.98 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
PubChem CID92569323
Molecular FormulaC26H28ClFN2
Molecular Weight422.98 g/mol
Exact Mass422.19
IUPAC Name(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
SMILESCCc1ccc([C@H]2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H28ClFN2/c1-2-20-12-14-21(15-13-20)26-29(18-22-8-3-5-10-24(22)27)16-7-17-30(26)19-23-9-4-6-11-25(23)28/h3-6,8-15,26H,2,7,16-19H2,1H3/t26-/m1/s1
InChIKeyCPNJLHJMKBDCQP-AREMUKBSSA-N
XLogP6.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.98
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane
CID 92569468
(2R)-1-[(2-chlorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569313
1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 3659276
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569454
(2R)-1-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569255
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569166
(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 98463128
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569448
(2R)-2-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569286
2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3802418
(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 92569342
4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline
CID 11049647

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The IUPAC name of (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane (CID 92569323) is (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane is CCc1ccc([C@H]2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)cc1.
What is the InChIKey of (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The InChIKey is CPNJLHJMKBDCQP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28ClFN2/c1-2-20-12-14-21(15-13-20)26-29(18-22-8-3-5-10-24(22)27)16-7-17-30(26)19-23-9-4-6-11-25(23)28/h3-6,8-15,26H,2,7,16-19H2,1H3/t26-/m1/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane has a molecular weight of 422.98 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 92569323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).