(3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C24H23FN2O4 — CID 18666840

IUPAC(3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccc(CO)o2)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C24H23FN2O4/c1-24(2)23(29)22(20-11-15(12-26)3-10-21(20)31-24)27(17-6-4-16(25)5-7-17)13-18-8-9-19(14-28)30-18/h3-11,22-23,28-29H,13-14H2,1-2H3/t22-,23+/m0/s1
InChIKeyJTJXATDPMLUCAF-XZOQPEGZSA-N
MW422.46 g/mol
LogP4.06
Rot. Bonds5

About (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 18666840) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID18666840
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name(3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccc(CO)o2)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C24H23FN2O4/c1-24(2)23(29)22(20-11-15(12-26)3-10-21(20)31-24)27(17-6-4-16(25)5-7-17)13-18-8-9-19(14-28)30-18/h3-11,22-23,28-29H,13-14H2,1-2H3/t22-,23+/m0/s1
InChIKeyJTJXATDPMLUCAF-XZOQPEGZSA-N
XLogP4.06
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 18666840) is (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccc(CO)o2)c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is JTJXATDPMLUCAF-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-24(2)23(29)22(20-11-15(12-26)3-10-21(20)31-24)27(17-6-4-16(25)5-7-17)13-18-8-9-19(14-28)30-18/h3-11,22-23,28-29H,13-14H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 18666840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).