(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile

C27H31FN2O3 — CID 11144843

IUPAC(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile
SMILESCN([C@H]1COC(C)(C)O[C@H]1c1ccccc1)[C@@](C#N)(c1ccc(F)cc1)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C27H31FN2O3/c1-26(2)32-17-24(25(33-26)19-8-5-4-6-9-19)30(3)27(18-29,20-12-14-22(28)15-13-20)21-10-7-11-23(31)16-21/h4-6,8-9,12-15,21,24-25H,7,10-11,16-17H2,1-3H3/t21-,24+,25+,27+/m1/s1
InChIKeyNHBBFIRRUWZULE-BQXMOOCUSA-N
MW450.55 g/mol
LogP5.13
Rot. Bonds5

About (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile

(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile (PubChem CID 11144843) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile
PubChem CID11144843
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile
SMILESCN([C@H]1COC(C)(C)O[C@H]1c1ccccc1)[C@@](C#N)(c1ccc(F)cc1)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C27H31FN2O3/c1-26(2)32-17-24(25(33-26)19-8-5-4-6-9-19)30(3)27(18-29,20-12-14-22(28)15-13-20)21-10-7-11-23(31)16-21/h4-6,8-9,12-15,21,24-25H,7,10-11,16-17H2,1-3H3/t21-,24+,25+,27+/m1/s1
InChIKeyNHBBFIRRUWZULE-BQXMOOCUSA-N
XLogP5.13
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile
CID 11142283
methyl (2S,3S,4S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 15352802
3-[Bis(4-fluorophenyl)methyl]-1-[2-(diethylamino)ethoxy-phenylmethyl]piperidin-4-one
CID 69769914
methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate
CID 10793426
methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate
CID 14637932
methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate
CID 14637934
methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate
CID 14637936
methyl (3S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924037
methyl (4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924525
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile
CID 11100314
methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 15352803
methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate
CID 11733870

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile?
The IUPAC name of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile (CID 11144843) is (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile.
What is the SMILES notation for (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile?
The canonical SMILES for (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile is CN([C@H]1COC(C)(C)O[C@H]1c1ccccc1)[C@@](C#N)(c1ccc(F)cc1)[C@@H]1CCCC(=O)C1.
What is the InChIKey of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile?
The InChIKey is NHBBFIRRUWZULE-BQXMOOCUSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-26(2)32-17-24(25(33-26)19-8-5-4-6-9-19)30(3)27(18-29,20-12-14-22(28)15-13-20)21-10-7-11-23(31)16-21/h4-6,8-9,12-15,21,24-25H,7,10-11,16-17H2,1-3H3/t21-,24+,25+,27+/m1/s1.
What are the key properties of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile?
(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile has a molecular weight of 450.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile is sourced from PubChem (CID 11144843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).