trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C31H31F3N2O5 — CID 91800546

IUPACtrans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H]1C[C@@H]1c1ccc(-c2ccc(CN(CCc3ccccn3)C(=O)C3CCC3)cc2)cc1
InChIInChI=1S/C29H30N2O3.C2HF3O2/c32-28(24-4-3-5-24)31(17-15-25-6-1-2-16-30-25)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)26-18-27(26)29(33)34;3-2(4,5)1(6)7/h1-2,6-14,16,24,26-27H,3-5,15,17-19H2,(H,33,34);(H,6,7)/t26-,27+;/m1./s1
InChIKeyNLHPVWXORLVIBR-OUPRKWGVSA-N
MW568.59 g/mol
LogP5.94
Rot. Bonds9

About trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 91800546) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID91800546
Molecular FormulaC31H31F3N2O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Nametrans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H]1C[C@@H]1c1ccc(-c2ccc(CN(CCc3ccccn3)C(=O)C3CCC3)cc2)cc1
InChIInChI=1S/C29H30N2O3.C2HF3O2/c32-28(24-4-3-5-24)31(17-15-25-6-1-2-16-30-25)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)26-18-27(26)29(33)34;3-2(4,5)1(6)7/h1-2,6-14,16,24,26-27H,3-5,15,17-19H2,(H,33,34);(H,6,7)/t26-,27+;/m1./s1
InChIKeyNLHPVWXORLVIBR-OUPRKWGVSA-N
XLogP5.94
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 91800546) is trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@H]1C[C@@H]1c1ccc(-c2ccc(CN(CCc3ccccn3)C(=O)C3CCC3)cc2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NLHPVWXORLVIBR-OUPRKWGVSA-N. The full InChI is InChI=1S/C29H30N2O3.C2HF3O2/c32-28(24-4-3-5-24)31(17-15-25-6-1-2-16-30-25)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)26-18-27(26)29(33)34;3-2(4,5)1(6)7/h1-2,6-14,16,24,26-27H,3-5,15,17-19H2,(H,33,34);(H,6,7)/t26-,27+;/m1./s1.
What are the key properties of trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 568.59 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).