(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine

C42H43F2N5O5 — CID 159009326

IUPAC(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine
SMILESC[C@@H](c1ccccn1)c1ccc2c(c1N)Cc1ccccc1-2.O=C(N[C@@H]1CCN([C@@H]2CCCC[C@@H]2O)C[C@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H25F2N3O5.C20H18N2/c23-12-5-6-13(15(24)9-12)20-10-17(26-32-20)21(29)25-16-7-8-27(11-14(16)22(30)31)18-3-1-2-4-19(18)28;1-13(19-8-4-5-11-22-19)15-9-10-17-16-7-3-2-6-14(16)12-18(17)20(15)21/h5-6,9-10,14,16,18-19,28H,1-4,7-8,11H2,(H,25,29)(H,30,31);2-11,13H,12,21H2,1H3/t14-,16-,18-,19+;13-/m11/s1
InChIKeyJSHUPVRAXKCNHK-PBMILUGCSA-N
MW735.83 g/mol
LogP6.82
Rot. Bonds7

About (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine

(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine (PubChem CID 159009326) has the molecular formula C42H43F2N5O5 and a molecular weight of 735.83 g/mol. Its IUPAC name is (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine.

Molecular Properties

Compound Name(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine
PubChem CID159009326
Molecular FormulaC42H43F2N5O5
Molecular Weight735.83 g/mol
Exact Mass735.32
IUPAC Name(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine
SMILESC[C@@H](c1ccccn1)c1ccc2c(c1N)Cc1ccccc1-2.O=C(N[C@@H]1CCN([C@@H]2CCCC[C@@H]2O)C[C@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H25F2N3O5.C20H18N2/c23-12-5-6-13(15(24)9-12)20-10-17(26-32-20)21(29)25-16-7-8-27(11-14(16)22(30)31)18-3-1-2-4-19(18)28;1-13(19-8-4-5-11-22-19)15-9-10-17-16-7-3-2-6-14(16)12-18(17)20(15)21/h5-6,9-10,14,16,18-19,28H,1-4,7-8,11H2,(H,25,29)(H,30,31);2-11,13H,12,21H2,1H3/t14-,16-,18-,19+;13-/m11/s1
InChIKeyJSHUPVRAXKCNHK-PBMILUGCSA-N
XLogP6.82
TPSA154.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine?
The IUPAC name of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine (CID 159009326) is (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine.
What is the SMILES notation for (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine?
The canonical SMILES for (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine is C[C@@H](c1ccccn1)c1ccc2c(c1N)Cc1ccccc1-2.O=C(N[C@@H]1CCN([C@@H]2CCCC[C@@H]2O)C[C@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine?
The InChIKey is JSHUPVRAXKCNHK-PBMILUGCSA-N. The full InChI is InChI=1S/C22H25F2N3O5.C20H18N2/c23-12-5-6-13(15(24)9-12)20-10-17(26-32-20)21(29)25-16-7-8-27(11-14(16)22(30)31)18-3-1-2-4-19(18)28;1-13(19-8-4-5-11-22-19)15-9-10-17-16-7-3-2-6-14(16)12-18(17)20(15)21/h5-6,9-10,14,16,18-19,28H,1-4,7-8,11H2,(H,25,29)(H,30,31);2-11,13H,12,21H2,1H3/t14-,16-,18-,19+;13-/m11/s1.
What are the key properties of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine?
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine has a molecular weight of 735.83 g/mol, XLogP of 6.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine is sourced from PubChem (CID 159009326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).