(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine

C42H42F2N6O4 — CID 158213853

About (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine

(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine (PubChem CID 158213853) has the molecular formula C42H42F2N6O4 and a molecular weight of 732.83 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine.

Molecular Properties

• Compound Name: (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine
• PubChem CID: 158213853
• Molecular Formula: C42H42F2N6O4
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.32
• IUPAC Name: (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine
• SMILES: Cc1cc(C)nc(C2(c3ccc4c(c3N)Cc3ccccc3-4)CC2)n1.O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1
• InChI: InChI=1S/C22H21N3.C20H21F2N3O4/c1-13-11-14(2)25-21(24-13)22(9-10-22)19-8-7-17-16-6-4-3-5-15(16)12-18(17)20(19)23;21-12-3-4-13(15(22)7-12)18-8-17(24-29-18)19(26)23-16-5-6-25(9-11-1-2-11)10-14(16)20(27)28/h3-8,11H,9-10,12,23H2,1-2H3;3-4,7-8,11,14,16H,1-2,5-6,9-10H2,(H,23,26)(H,27,28)/t;14-,16-/m.0/s1
• InChIKey: GCKASTWYKUBSPS-CGOBRNAYSA-N
• XLogP: 6.86
• TPSA: 147.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine?

The IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine (CID 158213853) is (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine.

What is the SMILES notation for (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine?

The canonical SMILES for (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine is Cc1cc(C)nc(C2(c3ccc4c(c3N)Cc3ccccc3-4)CC2)n1.O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1.

What is the InChIKey of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine?

The InChIKey is GCKASTWYKUBSPS-CGOBRNAYSA-N. The full InChI is InChI=1S/C22H21N3.C20H21F2N3O4/c1-13-11-14(2)25-21(24-13)22(9-10-22)19-8-7-17-16-6-4-3-5-15(16)12-18(17)20(19)23;21-12-3-4-13(15(22)7-12)18-8-17(24-29-18)19(26)23-16-5-6-25(9-11-1-2-11)10-14(16)20(27)28/h3-8,11H,9-10,12,23H2,1-2H3;3-4,7-8,11,14,16H,1-2,5-6,9-10H2,(H,23,26)(H,27,28)/t;14-,16-/m.0/s1.

What are the key properties of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine?

(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine has a molecular weight of 732.83 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine is sourced from PubChem (CID 158213853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).