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

C23H17F3N2O2 — CID 1003005

IUPAC(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)17-9-5-4-8-15(17)20-16(12-27)22(28)30-19-11-14(10-18(29)21(19)20)13-6-2-1-3-7-13/h1-9,14,20H,10-11,28H2/t14-,20-/m1/s1
InChIKeyCTPSPPRQWWMDJS-JLTOFOAXSA-N
MW410.40 g/mol
LogP4.91
Rot. Bonds2

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

(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1003005) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1003005
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)17-9-5-4-8-15(17)20-16(12-27)22(28)30-19-11-14(10-18(29)21(19)20)13-6-2-1-3-7-13/h1-9,14,20H,10-11,28H2/t14-,20-/m1/s1
InChIKeyCTPSPPRQWWMDJS-JLTOFOAXSA-N
XLogP4.91
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838856
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
2-amino-4-(2-bromophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3465174
(4R,7R)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068013
(4R,7S)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068012
(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1035913
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
(4R,7S)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 701196
(4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261585
(4R,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261582

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1003005) is (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CTPSPPRQWWMDJS-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c24-23(25,26)17-9-5-4-8-15(17)20-16(12-27)22(28)30-19-11-14(10-18(29)21(19)20)13-6-2-1-3-7-13/h1-9,14,20H,10-11,28H2/t14-,20-/m1/s1.
What are the key properties of (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 410.40 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1003005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).