(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C25H21F3N2O4 — CID 6547412

IUPAC(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O4/c1-32-20-9-8-14(10-15(20)13-33-17-5-2-4-16(11-17)25(26,27)28)22-18(12-29)24(30)34-21-7-3-6-19(31)23(21)22/h2,4-5,8-11,22H,3,6-7,13,30H2,1H3/t22-/m1/s1
InChIKeyDOODYHJAUCHUQK-JOCHJYFZSA-N
MW470.45 g/mol
LogP5.11
Rot. Bonds5

About (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 6547412) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID6547412
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O4/c1-32-20-9-8-14(10-15(20)13-33-17-5-2-4-16(11-17)25(26,27)28)22-18(12-29)24(30)34-21-7-3-6-19(31)23(21)22/h2,4-5,8-11,22H,3,6-7,13,30H2,1H3/t22-/m1/s1
InChIKeyDOODYHJAUCHUQK-JOCHJYFZSA-N
XLogP5.11
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 995917
2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2892150
2-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2946085
ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995904
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317040
(4R)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317041
(4R)-2-amino-4-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 995247
2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 71681464
(4R)-2-amino-4-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133929
2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3141290
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 6547412) is (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is DOODYHJAUCHUQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-32-20-9-8-14(10-15(20)13-33-17-5-2-4-16(11-17)25(26,27)28)22-18(12-29)24(30)34-21-7-3-6-19(31)23(21)22/h2,4-5,8-11,22H,3,6-7,13,30H2,1H3/t22-/m1/s1.
What are the key properties of (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 470.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 6547412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).