3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid

C32H33F3N4O5 — CID 11353980

IUPAC3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
InChIInChI=1S/C32H33F3N4O5/c33-32(34,35)24-6-2-4-21(16-24)29(41)37-18-28(40)39-14-11-26(19-39)38-25-9-12-31(44,13-10-25)27-8-7-23(17-36-27)20-3-1-5-22(15-20)30(42)43/h1-8,15-17,25-26,38,44H,9-14,18-19H2,(H,37,41)(H,42,43)/t25?,26-,31?/m0/s1
InChIKeyYMJGCNLVQQMNHT-GFKDGEDWSA-N
MW610.63 g/mol
LogP4.22
Rot. Bonds8

About 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid

3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid (PubChem CID 11353980) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid
PubChem CID11353980
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Name3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
InChIInChI=1S/C32H33F3N4O5/c33-32(34,35)24-6-2-4-21(16-24)29(41)37-18-28(40)39-14-11-26(19-39)38-25-9-12-31(44,13-10-25)27-8-7-23(17-36-27)20-3-1-5-22(15-20)30(42)43/h1-8,15-17,25-26,38,44H,9-14,18-19H2,(H,37,41)(H,42,43)/t25?,26-,31?/m0/s1
InChIKeyYMJGCNLVQQMNHT-GFKDGEDWSA-N
XLogP4.22
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid (CID 11353980) is 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1.
What is the InChIKey of 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid?
The InChIKey is YMJGCNLVQQMNHT-GFKDGEDWSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c33-32(34,35)24-6-2-4-21(16-24)29(41)37-18-28(40)39-14-11-26(19-39)38-25-9-12-31(44,13-10-25)27-8-7-23(17-36-27)20-3-1-5-22(15-20)30(42)43/h1-8,15-17,25-26,38,44H,9-14,18-19H2,(H,37,41)(H,42,43)/t25?,26-,31?/m0/s1.
What are the key properties of 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid?
3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid has a molecular weight of 610.63 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 11353980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).