4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H24Cl2F3NO6 — CID 162013975

IUPAC4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNCC(O)c2cc(Cl)cc(Cl)c2)O3)cc1
InChIInChI=1S/C25H23Cl2NO4.C2HF3O2/c26-20-10-19(11-21(27)12-20)23(29)14-28-13-22-7-5-18-9-17(6-8-24(18)32-22)15-1-3-16(4-2-15)25(30)31;3-2(4,5)1(6)7/h1-4,6,8-12,22-23,28-29H,5,7,13-14H2,(H,30,31);(H,6,7)/t22-,23?;/m1./s1
InChIKeyUXMQRGSERYGEDG-GCUSPBPKSA-N
MW586.39 g/mol
LogP6.01
Rot. Bonds7

About 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162013975) has the molecular formula C27H24Cl2F3NO6 and a molecular weight of 586.39 g/mol. Its IUPAC name is 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID162013975
Molecular FormulaC27H24Cl2F3NO6
Molecular Weight586.39 g/mol
Exact Mass585.09
IUPAC Name4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNCC(O)c2cc(Cl)cc(Cl)c2)O3)cc1
InChIInChI=1S/C25H23Cl2NO4.C2HF3O2/c26-20-10-19(11-21(27)12-20)23(29)14-28-13-22-7-5-18-9-17(6-8-24(18)32-22)15-1-3-16(4-2-15)25(30)31;3-2(4,5)1(6)7/h1-4,6,8-12,22-23,28-29H,5,7,13-14H2,(H,30,31);(H,6,7)/t22-,23?;/m1./s1
InChIKeyUXMQRGSERYGEDG-GCUSPBPKSA-N
XLogP6.01
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.39
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 160796958
4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159220292
4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060887
4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627876
4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid
CID 10278315
4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627893
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87712639
[3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 59118185
4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627899
4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 22471825

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 162013975) is 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNCC(O)c2cc(Cl)cc(Cl)c2)O3)cc1.
What is the InChIKey of 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UXMQRGSERYGEDG-GCUSPBPKSA-N. The full InChI is InChI=1S/C25H23Cl2NO4.C2HF3O2/c26-20-10-19(11-21(27)12-20)23(29)14-28-13-22-7-5-18-9-17(6-8-24(18)32-22)15-1-3-16(4-2-15)25(30)31;3-2(4,5)1(6)7/h1-4,6,8-12,22-23,28-29H,5,7,13-14H2,(H,30,31);(H,6,7)/t22-,23?;/m1./s1.
What are the key properties of 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 586.39 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162013975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).