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

C25H25ClF2N2 — CID 98463128

IUPAC(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccccc1CN1CCCN(Cc2ccc(F)cc2Cl)[C@H]1c1ccccc1F
InChIInChI=1S/C25H25ClF2N2/c1-18-7-2-3-8-19(18)16-29-13-6-14-30(17-20-11-12-21(27)15-23(20)26)25(29)22-9-4-5-10-24(22)28/h2-5,7-12,15,25H,6,13-14,16-17H2,1H3/t25-/m0/s1
InChIKeyIZDZGQBQBQHPAQ-VWLOTQADSA-N
MW426.94 g/mol
LogP6.33
Rot. Bonds5

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

(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane (PubChem CID 98463128) has the molecular formula C25H25ClF2N2 and a molecular weight of 426.94 g/mol. Its IUPAC name is (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
PubChem CID98463128
Molecular FormulaC25H25ClF2N2
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccccc1CN1CCCN(Cc2ccc(F)cc2Cl)[C@H]1c1ccccc1F
InChIInChI=1S/C25H25ClF2N2/c1-18-7-2-3-8-19(18)16-29-13-6-14-30(17-20-11-12-21(27)15-23(20)26)25(29)22-9-4-5-10-24(22)28/h2-5,7-12,15,25H,6,13-14,16-17H2,1H3/t25-/m0/s1
InChIKeyIZDZGQBQBQHPAQ-VWLOTQADSA-N
XLogP6.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 92569342
(2R)-1-[(2-chlorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569313
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569454
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569166
(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569323
1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 3659276
(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane
CID 92569468
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62580892
1-[(2-chloro-4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-4-ol
CID 114337631
(1R)-1-(2,5-difluorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232494
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 (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane (CID 98463128) is (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane is Cc1ccccc1CN1CCCN(Cc2ccc(F)cc2Cl)[C@H]1c1ccccc1F.
What is the InChIKey of (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is IZDZGQBQBQHPAQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25ClF2N2/c1-18-7-2-3-8-19(18)16-29-13-6-14-30(17-20-11-12-21(27)15-23(20)26)25(29)22-9-4-5-10-24(22)28/h2-5,7-12,15,25H,6,13-14,16-17H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane?
(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 426.94 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 98463128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).