4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C33H37F3N6O5 — CID 46212583

IUPAC4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H37F3N6O5/c34-33(35,36)28-27(47-32(39-28)42-14-12-22(13-15-42)21-4-2-1-3-5-21)29(43)38-25-10-11-26(37-20-25)40-16-18-41(19-17-40)30(44)23-6-8-24(9-7-23)31(45)46/h1-5,10-11,20,22-24H,6-9,12-19H2,(H,38,43)(H,45,46)
InChIKeyGYXABGYWLMERPJ-UHFFFAOYSA-N
MW654.69 g/mol
LogP5.26
Rot. Bonds7

About 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 46212583) has the molecular formula C33H37F3N6O5 and a molecular weight of 654.69 g/mol. Its IUPAC name is 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID46212583
Molecular FormulaC33H37F3N6O5
Molecular Weight654.69 g/mol
Exact Mass654.28
IUPAC Name4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H37F3N6O5/c34-33(35,36)28-27(47-32(39-28)42-14-12-22(13-15-42)21-4-2-1-3-5-21)29(43)38-25-10-11-26(37-20-25)40-16-18-41(19-17-40)30(44)23-6-8-24(9-7-23)31(45)46/h1-5,10-11,20,22-24H,6-9,12-19H2,(H,38,43)(H,45,46)
InChIKeyGYXABGYWLMERPJ-UHFFFAOYSA-N
XLogP5.26
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 46212583) is 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is GYXABGYWLMERPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O5/c34-33(35,36)28-27(47-32(39-28)42-14-12-22(13-15-42)21-4-2-1-3-5-21)29(43)38-25-10-11-26(37-20-25)40-16-18-41(19-17-40)30(44)23-6-8-24(9-7-23)31(45)46/h1-5,10-11,20,22-24H,6-9,12-19H2,(H,38,43)(H,45,46).
What are the key properties of 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 654.69 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46212583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).