trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride

C29H30ClF3N4O5 — CID 44628950

About trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride

trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride (PubChem CID 44628950) has the molecular formula C29H30ClF3N4O5 and a molecular weight of 607.03 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride
• PubChem CID: 44628950
• Molecular Formula: C29H30ClF3N4O5
• Molecular Weight: 607.03 g/mol
• Exact Mass: 606.19
• IUPAC Name: trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(Nc1ccc(N2CCCN(C(=O)[C@@H]3CCC[C@H]3C(=O)O)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
• InChI: InChI=1S/C29H29F3N4O5.ClH/c30-29(31,32)24-23(34-26(41-24)18-6-2-1-3-7-18)25(37)33-19-10-12-20(13-11-19)35-14-5-15-36(17-16-35)27(38)21-8-4-9-22(21)28(39)40;/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2,(H,33,37)(H,39,40);1H/t21-,22-;/m1./s1
• InChIKey: ADFDOEYZGLDFMZ-HLUKFBSCSA-N
• XLogP: 5.57
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.03
LogP ≤ 5	5.57
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 trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride?

The IUPAC name of trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride (CID 44628950) is trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride?

The canonical SMILES for trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride is Cl.O=C(Nc1ccc(N2CCCN(C(=O)[C@@H]3CCC[C@H]3C(=O)O)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F.

What is the InChIKey of trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride?

The InChIKey is ADFDOEYZGLDFMZ-HLUKFBSCSA-N. The full InChI is InChI=1S/C29H29F3N4O5.ClH/c30-29(31,32)24-23(34-26(41-24)18-6-2-1-3-7-18)25(37)33-19-10-12-20(13-11-19)35-14-5-15-36(17-16-35)27(38)21-8-4-9-22(21)28(39)40;/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2,(H,33,37)(H,39,40);1H/t21-,22-;/m1./s1.

What are the key properties of trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride?

trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride has a molecular weight of 607.03 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 44628950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).