cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C29H29F3N4O5 — CID 25119014

About cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 25119014) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 25119014
• Molecular Formula: C29H29F3N4O5
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.21
• IUPAC Name: cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CCC[C@@H](C(=O)O)C3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
• InChI: InChI=1S/C29H29F3N4O5/c30-29(31,32)24-23(34-26(41-24)18-5-2-1-3-6-18)25(37)33-21-9-11-22(12-10-21)35-13-15-36(16-14-35)27(38)19-7-4-8-20(17-19)28(39)40/h1-3,5-6,9-12,19-20H,4,7-8,13-17H2,(H,33,37)(H,39,40)/t19-,20+/m0/s1
• InChIKey: KHPYEYGHDMAMGD-VQTJNVASSA-N
• XLogP: 5.15
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 25119014) is cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CCC[C@@H](C(=O)O)C3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F.

What is the InChIKey of cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is KHPYEYGHDMAMGD-VQTJNVASSA-N. The full InChI is InChI=1S/C29H29F3N4O5/c30-29(31,32)24-23(34-26(41-24)18-5-2-1-3-6-18)25(37)33-21-9-11-22(12-10-21)35-13-15-36(16-14-35)27(38)19-7-4-8-20(17-19)28(39)40/h1-3,5-6,9-12,19-20H,4,7-8,13-17H2,(H,33,37)(H,39,40)/t19-,20+/m0/s1.

What are the key properties of cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25119014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).