methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C26H23F3N2O5S — CID 71293049

IUPACmethyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1C(F)(F)F
InChIInChI=1S/C26H23F3N2O5S/c1-34-24(33)18-13-31(14-19(18)26(27,28)29)23(32)22-12-30-25(37-22)35-17-8-10-21-16(11-17)7-9-20(36-21)15-5-3-2-4-6-15/h2-6,8,10-12,18-20H,7,9,13-14H2,1H3/t18?,19?,20-/m0/s1
InChIKeySVHKKZKBSHWZQK-MHJFOBGBSA-N
MW532.54 g/mol
LogP5.43
Rot. Bonds5

About methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 71293049) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID71293049
Molecular FormulaC26H23F3N2O5S
Molecular Weight532.54 g/mol
Exact Mass532.13
IUPAC Namemethyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1C(F)(F)F
InChIInChI=1S/C26H23F3N2O5S/c1-34-24(33)18-13-31(14-19(18)26(27,28)29)23(32)22-12-30-25(37-22)35-17-8-10-21-16(11-17)7-9-20(36-21)15-5-3-2-4-6-15/h2-6,8,10-12,18-20H,7,9,13-14H2,1H3/t18?,19?,20-/m0/s1
InChIKeySVHKKZKBSHWZQK-MHJFOBGBSA-N
XLogP5.43
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 71293049) is methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1C(F)(F)F.
What is the InChIKey of methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is SVHKKZKBSHWZQK-MHJFOBGBSA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c1-34-24(33)18-13-31(14-19(18)26(27,28)29)23(32)22-12-30-25(37-22)35-17-8-10-21-16(11-17)7-9-20(36-21)15-5-3-2-4-6-15/h2-6,8,10-12,18-20H,7,9,13-14H2,1H3/t18?,19?,20-/m0/s1.
What are the key properties of methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 532.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 71293049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).